2837695 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 16 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 4 4 4 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 2 3 6 19 5 7 11 9 45 46 8 10 28 9 29 30 12 13 14 15 16 17 18 22 31 23 32 20 33 21 34 25 35 26 36 20 21 37 38 24 39 24 40 41 27 42 27 43 44 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 7 4 8 10 28 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 5.6622 6.6622 4.6622 5.6622 6.4712 5.6622 4.8532 5.1622 6.1622 3.9021 5.6622 6.75 3.6942 3.159 6.5282 4.7962 6.3432 7.7445 5.6622 6.5282 4.7962 2.7431 2.2079 2 6.931 8.3323 7.9255 4.7562 5.227 4.5557 4.155 3.2879 7.0652 4.2592 5.7266 7.9967 7.0652 4.2592 2.6142 1.7472 1.4103 6.6788 8.9489 8.29 6.1991 5.1252 -3.3802 -3.3802 -3.3802 0.6198 1.2076 -4.3802 1.2076 2.1586 2.1586 0.8986 -0.3802 2.9676 -0.0796 1.5677 -0.8802 -0.8802 3.8812 2.8631 -2.3802 -1.8802 -1.8802 -0.3886 1.2587 0.2805 4.6902 3.6721 4.5857 0.5952 2.7752 2.2875 -0.4945 2.1741 -0.5702 -0.5702 3.946 2.2967 -2.1902 -2.1902 -0.9951 1.6735 0.0889 5.2566 3.6073 5.0873 -4.6902 -4.6902 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 10 11 11 12 12 13 14 15 16 17 18 19 19 22 23 25 26 10 13 14 15 16 17 18 22 23 20 21 25 26 20 21 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001000000003060C0000000000000015000001C04184000000C28C1580430C182000002A00324624070D204102102001888183864980820A2C09191842008608800C8C8071080C00E00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-2-pyrazolin-1-yl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O2S/c22-27(25,26)19-13-11-18(12-14-19)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2,(H2,22,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPPCVEVPKHRJNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.11979803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.11979803 27 1 0 1 0 0 0 0 1 -1