42628035 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 47 48 49 50 16 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 29 29 29 3 4 7 22 14 29 6 8 12 10 49 50 9 11 30 10 31 32 13 14 15 16 17 20 21 18 19 33 23 34 24 35 25 36 25 37 26 38 27 39 23 24 40 41 42 28 43 28 44 45 46 47 48 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 8 5 9 11 30 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 47 48 49 50 4.6701 6.9654 3.6701 5.6701 4.6701 3.8611 4.6701 5.4791 5.1701 4.1701 6.4302 4.6701 3.5823 7.1733 6.6381 3.8041 5.5361 8.1244 7.5891 2.5878 3.989 4.6701 3.8041 5.5361 8.3323 2 3.4013 2.4067 7.7085 5.5761 5.7765 5.1053 6.1773 3.2671 6.073 8.5851 7.718 2.3356 4.6056 3.2671 6.073 8.9219 1.3834 3.6534 2.0423 8.1234 8.1693 7.2937 4.1332 5.207 -3.3802 2.5458 -3.3802 -3.3802 0.6198 1.2076 -4.3802 1.2076 2.1586 2.1586 0.8986 -0.3802 2.9676 1.5677 -0.0796 -0.8802 -0.8802 1.2587 -0.3886 2.8631 3.8812 -2.3802 -1.8802 -1.8802 0.2805 3.6721 4.6902 4.5857 3.215 0.5952 2.2875 2.7752 -0.4945 -0.5702 -0.5702 1.6735 -0.9951 2.2967 3.946 -2.1902 -2.1902 0.0889 3.6073 5.2566 5.0873 2.7542 3.6298 3.6757 -4.6902 -4.6902 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 15 16 17 18 19 20 21 22 22 26 27 11 14 15 16 17 20 21 18 19 23 24 25 25 26 27 23 24 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001000000003060C0000000000000015000001E04184000000C2CC1D80632C782000402A00324624070D20C102122001888183E6C980C26A2C4B19B84302866C811C8E80790C0E00E00040000000800000008000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-methoxyphenyl)-5-phenyl-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-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(2-methoxyphenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O3S/c1-28-22-10-6-5-9-19(22)21-15-20(16-7-3-2-4-8-16)24-25(21)17-11-13-18(14-12-17)29(23,26)27/h2-14,21H,15H2,1H3,(H2,23,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCLCHQPCYQKOKG-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 2021.05.07 407.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C2CC(=NN2C3=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 COC1=CC=CC=C1C2CC(=NN2C3=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 93.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13036271 29 1 0 1 0 0 0 0 1 -1