132857 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 79 16 16 8 8 8 8 8 7 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 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 1 2 2 2 2 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 33 34 34 35 35 35 36 36 37 3 4 9 19 6 7 29 33 22 15 22 54 23 24 26 27 30 25 66 67 13 15 16 19 14 20 21 17 18 38 17 39 18 40 41 42 43 44 45 46 47 48 49 50 51 52 53 25 26 55 56 27 57 58 28 59 60 61 62 63 29 64 65 68 69 31 32 34 35 36 70 71 72 73 37 74 75 76 77 37 78 79 2 2 1 1 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 13 16 15 19 2 1 14 13 17 18 38 1 1 15 8 12 17 39 3 1 25 11 28 22 59 2 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 79 7.785 13.8624 6.8191 8.4921 11.5984 13.7753 13.9496 10.0286 7.0779 5.6637 10.8739 8.2333 8.7111 7.9745 9.606 6.8344 9.948 6.5755 8.4921 8.6066 9.6246 11.0248 6.112 7.3367 11.4474 5.4049 6.6296 12.4436 12.8662 4.9566 3.9907 5.2154 14.8586 3.2836 3.7318 4.5083 3.5424 7.7545 9.174 7.0293 6.2404 10.1423 10.5338 5.9816 6.3806 9.054 8.8477 7.99 8.5418 9.2232 9.3725 10.191 9.8768 9.673 5.6041 6.374 7.8986 7.6923 11.7095 4.843 5.0492 7.1375 6.3676 12.3896 13.0425 11.1359 10.2562 12.9203 12.2674 5.8143 14.9127 15.4763 14.8046 2.6847 3.133 3.5714 4.3307 4.6688 3.104 -0.0573 -1.9567 0.2015 -0.7644 0.8494 -2.9529 -0.9605 0.1174 -0.7644 -2.1786 -1.6952 1.6157 3.5643 2.5816 1.0237 1.1069 1.9634 2.0728 0.6498 4.5588 3.971 0.0302 -0.5056 -1.7304 -0.8761 -1.2127 -2.4375 -0.9632 -1.8695 -2.8857 -2.6269 -3.8517 -2.0438 -3.334 -1.661 -4.5588 -4.3 3.4027 0.5789 0.5183 0.9291 2.5522 1.7602 1.895 2.6614 0.9118 0.1419 4.494 5.1754 4.6236 4.5374 4.2232 3.4046 -0.3905 -0.15 0.0563 -1.4683 -2.2382 -1.438 -1.4747 -0.7048 -2.7931 -2.9994 -0.3456 -0.8028 -2.2571 -1.6412 -2.4872 -2.03 -4.0121 -1.4262 -2.0979 -2.6615 -3.1736 -1.8215 -1.0621 -1.5005 -5.1576 -4.7384 5 6 3 6 8 8 8 8 8 8 12 14 15 25 30 30 31 32 34 36 19 38 8 11 31 32 34 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8006000000000000000000000000001830000003C6080000000000000010000001E04104000000F28C5D804B2C083C0000A880225525070C20000210210088881886488086032E09191942008609600C8C8071080C00F80000000000200008000008000040001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(1S,4R)-7,7-dimethyl-1-[[4-(o-tolyl)piperazin-1-yl]sulfonylmethyl]norbornan-2-yl]-4-methylsulfonyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(1S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)-1-piperazinyl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-<I>N</I>-[(1<I>S</I>,4<I>R</I>)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(1S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-N-[(1S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-N-[(1S,4R)-7,7-dimethyl-1-[[4-(o-tolyl)piperazino]sulfonylmethyl]norbornan-2-yl]-4-mesyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23?,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWIASLNTAGRGGA-OYAKCLMASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.25966280 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H42N4O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)CC4NC(=O)C(CCS(=O)(=O)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)C[C@@]34CC[C@@H](C3(C)C)CC4NC(=O)[C@H](CCS(=O)(=O)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.25966280 37 4 3 1 0 0 0 0 1 -1