42628039 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 35 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 2 2 2 2 3 3 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 27 27 28 28 29 30 30 30 21 4 5 8 23 26 30 7 9 13 11 46 47 10 12 31 11 32 33 14 15 16 17 18 21 22 19 34 20 35 24 36 25 37 26 38 26 39 27 28 40 24 25 41 42 29 43 29 44 45 48 49 50 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 9 6 10 12 31 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 9.8454 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 5.3884 4.8532 6.4904 8.2224 4.4374 3.9021 9.4387 8.0374 7.3564 6.4904 8.2224 3.6942 10.0265 8.6252 9.6197 2 6.4504 6.9212 6.2499 5.8492 4.9821 5.9534 8.7594 4.3084 3.4414 7.4208 5.9534 8.7594 10.6431 8.373 9.9842 7.8933 6.8194 2.4149 1.5392 1.5851 1.9496 -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 -0.0796 1.5677 -0.8802 -0.8802 -0.3886 1.2587 2.8631 3.8812 -2.3802 -1.8802 -1.8802 0.2805 3.6721 4.6902 4.5857 0.6406 0.5952 2.7752 2.2875 -0.4945 2.1741 -0.5702 -0.5702 -0.9951 1.6735 3.946 -2.1902 -2.1902 3.6073 5.2566 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 9 12 12 13 13 14 14 15 16 17 18 19 20 21 22 23 23 27 28 12 15 16 17 18 21 22 19 20 24 25 26 26 27 28 24 25 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 710 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 00000371E07B30004010000000000000000000000001000000003060C0000000000000015000001E0458400001AC2CC1D80632C782000402A00324624070D20C102122041888183E6CB80C26A2C4B19B84302864C811C8EA1790D0E30E20040000000080004008000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(2-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(2-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(2-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(2-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(2-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(2-bromophenyl)-5-(4-methoxyphenyl)-2-pyrazolin-1-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20BrN3O3S/c1-29-17-10-6-15(7-11-17)22-14-21(19-4-2-3-5-20(19)23)25-26(22)16-8-12-18(13-9-16)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJRARRJQJCIVJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.04088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20BrN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4Br 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 2021.05.07 485.04088 30 1 0 1 0 0 0 0 1 -1