55331658 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 16 16 16 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 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 3 3 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 30 31 31 31 32 32 4 5 9 16 15 31 17 26 14 22 32 24 32 12 36 14 17 39 17 21 13 14 33 15 34 35 37 38 18 19 27 40 28 41 21 23 25 26 23 24 42 29 29 43 44 30 46 30 47 45 48 49 50 51 52 53 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 12 9 13 14 33 3 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 4.9836 4.7579 9.6427 4.879 5.0881 7.9671 14.2697 14.2697 5.9781 8.1482 9.8118 6.5659 6.1591 7.5604 5.1646 3.989 9.1427 3.5823 3.4013 11.5914 10.7254 13.3235 12.4574 13.3235 11.5914 10.6208 2.5878 2.4067 12.4574 2 5.3457 14.8533 5.9493 6.1159 6.7607 6.2303 5.2079 4.563 7.896 3.9467 3.6534 12.4574 11.0545 11.0816 12.4574 2.3356 2.0423 1.3834 4.8441 5.7101 5.8472 15.3142 15.3142 1.3232 -1.3129 0.8847 2.3177 0.3286 1.6368 -0.513 -2.1224 1.4277 -0.0858 -0.7244 0.6187 -0.2949 0.7232 -0.3994 1.2186 0.0187 0.3051 2.0277 -0.8177 -0.3177 -0.8177 -0.3177 -1.8177 -1.8177 0.6768 0.2006 1.9231 -2.3177 1.0096 -2.122 -1.3177 0.5539 -0.9134 -0.4449 1.9941 0.2191 -0.2494 -0.6522 -0.1965 2.5941 0.3023 -2.1277 1.0917 -2.9377 -0.3658 2.4247 0.9448 -2.4864 -2.6236 -1.7575 -1.7324 -0.903 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 12 16 16 18 19 20 20 21 22 22 24 25 27 28 17 26 17 21 13 18 19 27 28 23 25 26 23 24 29 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000016240000030600000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9612A390988BDB6AC989D66B2A4B91BB4302A6CD1130EA827B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-methylsulfanyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-4-(methylthio)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzenesulfonamido)-<I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(phenylsulfonylamino)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-(methylthio)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O5S3/c1-30-10-9-16(24-32(26,27)15-5-3-2-4-6-15)20(25)23-21-22-17(12-31-21)14-7-8-18-19(11-14)29-13-28-18/h2-8,11-12,16,24H,9-10,13H2,1H3,(H,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SLHGBTYUSCTAEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.06433430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O5S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCCC(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSCCC(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 169 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.06433430 32 1 0 1 0 0 0 0 1 -1