11723962 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 16 8 8 8 8 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 4 4 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 19 19 20 20 21 21 22 22 23 2 3 6 13 17 36 17 7 24 9 11 9 10 14 17 12 15 12 25 26 19 20 16 27 18 28 18 29 30 21 31 22 32 23 33 23 34 35 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 31 32 33 34 35 36 4.5981 4.0981 5.0981 8.0622 6.3301 5.4641 6.3301 8.0622 7.1962 8.0622 6.3301 7.1962 3.732 8.9561 8.9561 9.8622 7.1962 9.8622 2.866 3.732 2 2.866 2 5.4641 5.7932 7.1962 8.949 8.949 10.3979 10.3979 2.866 4.269 1.4631 2.866 1.4631 8.0622 0.31 -0.556 1.176 -1.69 -1.69 -0.19 0.31 0.31 -0.19 1.31 1.31 1.81 0.81 -0.2247 1.8447 0.2892 -1.19 1.3308 0.31 1.81 0.81 2.31 1.81 -0.81 1.62 2.43 -0.8446 2.4646 -0.0229 1.6429 -0.31 2.12 0.5 2.93 2.12 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 8 10 10 11 13 13 14 15 16 19 20 21 22 9 11 9 10 14 12 15 12 19 20 16 18 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38004000000000000000000000000000000000003060C0000000000000C15400001E04104800000C0881D80030C9C0400202880224D24870C20010240200088819006CC808263A80959180718066D00108D94798C8E08E88000240001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzenesulfonamido)naphthalene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzenesulfonamido)-1-naphthalenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzenesulfonamido)naphthalene-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzenesulfonamido)naphthalene-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenylsulfonylamino)naphthalene-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzenesulfonamido)-1-naphthoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-11,18H,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXPIFTCBANXJNX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.05652907 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3C=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.05652907 23 0 0 0 0 0 0 0 1 -1