44484023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 17 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 6 6 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 25 26 26 27 28 28 29 29 30 30 30 31 32 32 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 7 8 10 35 14 27 24 25 29 74 17 22 25 21 34 24 28 62 14 17 23 41 15 16 24 42 21 43 18 44 45 19 46 47 48 49 20 50 51 20 52 53 54 55 56 57 29 30 58 59 60 61 26 27 31 32 31 33 63 64 65 66 67 68 33 69 73 70 71 72 36 37 38 75 39 76 40 77 40 78 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 14 17 23 41 1 1 14 3 21 12 43 2 1 22 9 29 30 58 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2 4.8284 6.8259 5.8808 9.7634 11.939 4.1213 5.5355 9.439 5.5355 7.5972 8.1324 6.9405 7.2086 6.1495 7.8659 9.0563 6.2839 8.0002 7.2092 6.5015 10.439 8.1324 6.8062 9.0563 8.1324 7.2086 7.4628 10.939 10.939 8.2843 6.3725 6.5005 5.2767 4.1213 3.1554 4.3801 2.4483 3.673 2.7071 8.648 7.431 6.6005 5.8611 5.559 8.4854 7.9977 9.671 9.1372 5.6644 6.152 8.2886 8.5908 6.8781 7.668 7.0093 6.2394 10.129 8.7524 8.1324 7.5124 8.1709 11.0467 10.3564 10.4021 11.249 11.4759 8.8598 5.8025 4.6778 5.1162 5.8756 6.0072 12.249 2.9949 4.979 1.8494 3.8335 6.2304 3.402 1.3227 -2.8785 -0.3083 2.1887 2.6949 4.1091 1.3227 2.6949 -2.6458 2.6292 -4.2485 2.2466 -4.8603 -4.6276 2.2466 -5.8513 -5.6186 -6.2304 2.9537 1.3227 3.6292 -3.2576 0.3988 0.0161 0.3988 -1.6548 2.1887 0.4567 -1.0144 -0.2225 -1.2562 1.7289 4.1091 3.8502 5.075 4.5573 5.7821 5.5233 2.9737 -3.8692 2.1256 -4.3115 -5.049 -4.6523 -4.0218 2.3275 2.8613 -5.8266 -6.4571 -6.1674 -5.4299 -6.7546 -6.6475 3.3093 3.5156 0.7857 3.6292 4.2492 3.6292 -2.8808 2.7993 2.4008 0.1467 -0.0803 0.7667 -1.245 0.0214 1.8894 1.13 1.5685 -1.6318 2.7256 3.2514 5.2355 4.3969 6.381 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 12 14 22 26 26 27 28 28 32 35 35 36 37 38 39 23 21 30 27 31 32 31 33 33 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 963 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38004400000000000000000000000000000000003060C0000000160000014000001E06104800000D3EE1D82632C783C00602880225525070C208102527000888190E6EC80E3636C5B79B877968E6F611D8E987BCC8208E00420040000800000084008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>R</I>,3<I>R</I>)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NJHUJZWBYRHXDV-DVHCVUMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.2169848 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H38ClN3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C(C)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.2169848 40 3 3 0 0 0 0 0 1 -1