2950007 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 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 27 27 28 29 29 29 3 4 7 22 25 29 6 8 12 10 46 47 9 11 30 10 31 32 13 14 15 16 17 20 21 18 33 19 34 23 35 24 36 25 37 25 38 26 39 27 40 23 24 41 42 28 43 28 44 45 48 49 50 2 2 1 1 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 2 1 1 1 1 1 2 1 2 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 7.3564 2.7431 8.3564 6.3564 7.3564 8.1654 7.3564 6.5474 6.8564 7.8564 5.5963 7.3564 8.4442 4.8532 5.3884 6.4904 8.2224 3.9021 4.4374 8.0374 9.4387 7.3564 6.4904 8.2224 3.6942 8.6252 10.0265 9.6197 2 6.4144 6.9212 6.2499 4.9821 5.8492 5.9534 8.7594 3.4414 4.3084 7.4208 9.6909 5.9534 8.7594 8.373 10.6431 9.9842 7.8933 6.8194 2.4149 1.5392 1.5851 -3.3802 -0.0285 -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 3.8812 2.8631 -2.3802 -1.8802 -1.8802 0.2805 4.6902 3.6721 4.5857 0.6406 0.368 2.7752 2.2875 2.1741 -0.4945 -0.5702 -0.5702 1.6735 -0.9951 3.946 2.2967 -2.1902 -2.1902 5.2566 3.6073 5.0873 -4.6902 -4.6902 1.1014 1.0555 0.1799 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 30 14 15 16 17 20 21 18 19 23 24 25 25 26 27 23 24 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001000000003060C0000000000000015000001E04184000000C2CC1D80632C782000402A00324624070D20C102122001888183E6C980C26A2C4B19B84302864C811C8E80790D0E30E20040000000000004008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-(4-methoxyphenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QBNZBMVRFYREHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13036271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2CC(=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 2021.10.14 93.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13036271 29 1 0 1 0 0 0 0 1 -1