49835977 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 35 16 16 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 22 5 6 7 16 16 22 13 10 33 13 15 37 10 11 12 26 13 27 14 28 29 30 31 32 34 35 36 17 38 39 18 20 21 19 40 22 41 23 42 24 43 25 44 25 45 46 1 2 2 1 1 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 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 10 12 11 26 2 1 10 7 9 13 27 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 7.8195 5.4641 6.4347 2.866 4.9641 5.9641 4.5981 3.732 5.4641 4.5981 6.3301 5.4641 3.732 7.1962 2.866 6.3301 2.866 7.2437 7.9128 3.732 2 7.4128 3.732 2 2.866 6.001 5.135 6.7287 5.9316 4.8441 5.4641 6.0841 4.0611 6.8862 7.7331 7.5062 4.269 2.654 2.2554 7.3726 8.5294 4.269 1.4631 4.269 1.4631 2.866 4.558 1.942 3.4365 0.442 2.808 1.076 1.442 -1.058 -0.058 0.442 0.442 -1.058 -0.058 -0.058 -1.558 2.442 -2.558 2.0353 2.7784 -3.058 -3.058 3.6444 -4.058 -4.058 -4.558 -0.368 0.752 0.917 0.917 -1.058 -1.678 -1.058 1.752 -0.5949 -0.368 0.4789 -1.368 -0.9754 -1.6656 1.4288 2.7136 -2.748 -2.748 -4.368 -4.368 -5.178 8 8 6 5 8 8 8 8 8 8 8 8 8 3 3 9 10 16 17 17 18 19 20 21 23 24 16 22 12 7 18 20 21 19 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060100000000000000000000000012000000030000000000000000001C000001E04504000012D28C1D804320182C0000A8C0221521070C301902008144888998804A8086032A09111942008609600A88A171880000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-N-benzyl-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromo-2-thiophenyl)sulfonylamino]-3-methyl-N-(phenylmethyl)pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>)-<I>N</I>-benzyl-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-N-benzyl-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromanylthiophen-2-yl)sulfonylamino]-3-methyl-N-(phenylmethyl)pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-N-benzyl-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21BrN2O3S2/c1-3-12(2)16(17(21)19-11-13-7-5-4-6-8-13)20-25(22,23)15-10-9-14(18)24-15/h4-10,12,16,20H,3,11H2,1-2H3,(H,19,21)/t12-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BKBPEVAGVHNNPS-LRDDRELGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.01770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21BrN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NCC1=CC=CC=C1)NS(=O)(=O)C2=CC=C(S2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NS(=O)(=O)C2=CC=C(S2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.01770 25 2 2 0 0 0 0 0 1 -1