3025920 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 16 8 8 7 7 7 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 4 4 5 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 3 4 10 7 9 8 9 9 26 27 8 11 12 13 14 15 20 16 21 17 22 18 23 16 24 25 19 28 19 29 30 2 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 4.9889 5.9394 4.0384 4.6783 4.6783 6.2619 3.732 3.732 5.2619 5.2996 2.866 2.866 4.6318 6.2781 2 2 4.9424 6.5888 5.9209 2.866 2.866 4.0251 6.6922 1.4631 1.4631 6.5719 6.5719 4.5284 7.1954 6.1135 -0.0482 -0.3588 0.2625 -0.9987 -2.6081 -1.8034 -1.3034 -2.3034 -1.8034 0.9024 -0.8034 -2.8034 1.6467 1.1086 -1.3034 -2.3034 2.5972 2.0591 2.8034 -0.1834 -3.4234 1.5188 0.6471 -0.9934 -2.6134 -2.3403 -1.2665 3.0587 2.187 3.3927 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 10 10 11 12 13 14 15 17 18 7 9 8 9 8 11 12 13 14 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 414 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 00000371C073300040000000000000000000000000016000000030600000000000005801F400001C0410400000080881560031D1B6481002A00124626470C2803D2112A00998383074988868A2C0999194200868800248C8271000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(benzenesulfonyl)benzimidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(benzenesulfonyl)-2-benzimidazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(benzenesulfonyl)benzimidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(benzenesulfonyl)benzimidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(phenylsulfonyl)benzimidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-besylbenzimidazol-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H11N3O2S/c14-13-15-11-8-4-5-9-12(11)16(13)19(17,18)10-6-2-1-3-7-10/h1-9H,(H2,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KNZWBHGWTXXRTB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.05719778 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H11N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=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 C1=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 2021.10.14 273.05719778 19 0 0 0 0 0 0 0 1 -1