62998911 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 16 16 8 8 7 7 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 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 21 3 4 5 7 10 20 8 22 12 20 9 14 11 13 16 17 11 12 23 15 15 24 18 25 26 19 27 28 29 30 19 31 32 21 33 34 35 2 2 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 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 34 35 4.5981 9.0084 4.0981 5.0981 5.4641 9.0084 3.732 6.3301 2.866 8.0622 7.1962 8.0622 6.3301 3.732 7.1962 2 2.866 2.866 2 9.592 10.592 5.4641 7.1962 5.7932 4.269 7.1962 1.4631 3.486 2.866 2.246 2.866 1.4631 10.592 11.212 10.592 0.44 0.7447 1.306 -0.426 0.94 -0.8647 -0.06 0.44 0.44 0.44 0.94 -0.56 -0.56 -1.06 -1.06 -0.06 1.44 -1.56 -1.06 -0.06 -0.06 1.56 1.56 -0.87 -1.37 -1.68 0.25 1.44 2.06 1.44 -2.18 -1.37 -0.68 -0.06 0.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 9 10 10 12 13 14 16 18 10 20 12 20 9 14 11 13 16 11 12 15 15 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300060000000000000000000000000016000000030600000000000005801F400001C04104000000C08815E0032C1B248100AA40324624470C3F0B0610A3848983C3064980820A2E0919184200C609000E8C8071080000E00008000200401000001000040080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-<I>N</I>-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14N2O2S2/c1-10-5-3-4-6-15(10)21(18,19)17-12-7-8-13-14(9-12)20-11(2)16-13/h3-9,17H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSPMGOYWHJINGF-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 2021.05.07 318.04967004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14N2O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)N=C(S3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)N=C(S3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.04967004 21 0 0 0 0 0 0 0 1 -1