1088438 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 16 8 8 7 7 7 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 4 4 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 20 20 20 2 3 4 8 7 10 9 10 10 29 30 9 11 12 13 14 18 21 16 22 17 23 19 24 16 17 20 25 26 19 27 28 31 32 33 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 4.9889 5.9394 4.0384 4.6783 4.6783 6.2619 3.732 5.2996 3.732 5.2619 2.866 6.2781 4.6318 2.866 5.9209 6.5888 4.9424 2 2 6.2316 2.866 6.6922 4.0251 2.866 7.1954 4.5284 1.4631 1.4631 6.5719 6.5719 6.8209 6.4242 5.6423 -0.5234 -0.8341 -0.2128 -1.4739 -3.0834 -2.2787 -1.7787 0.4271 -2.7787 -2.2787 -1.2787 0.6333 1.1714 -3.2787 2.3282 1.5838 2.1219 -1.7787 -2.7787 3.2787 -0.6587 0.1719 1.0436 -3.8987 1.7117 2.5834 -1.4687 -3.0887 -2.8156 -1.7417 3.0861 3.868 3.4713 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 8 9 11 12 13 14 15 15 18 7 10 9 10 9 11 12 13 14 18 16 17 19 16 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300040000000000000000000000000016000000030600000000000005801F400001C04104000000C08815E0033D1B6481002A00324626470C2803D2112A00998383074988868A2C0999194200868800248C8271080000E10000000000000202000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(p-tolylsulfonyl)benzimidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)sulfonyl-2-benzimidazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)sulfonylbenzimidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)sulfonylbenzimidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)sulfonylbenzimidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-tosylbenzimidazol-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SRFABRWQVPCPRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.07284784 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H13N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.07284784 20 0 0 0 0 0 0 0 1 -1