16801147 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 9 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 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 21 22 22 23 23 24 25 27 28 28 29 30 30 30 4 5 8 21 26 27 30 7 9 13 11 46 47 10 12 31 11 32 33 14 15 16 17 18 19 20 22 34 23 35 24 36 25 37 27 38 28 39 24 25 26 42 26 43 40 41 29 29 44 45 48 49 50 2 2 1 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 1 1 2 1 2 1 2 1 1 1 1 1 2 1 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 6.6132 2 10.2779 7.6132 5.6132 6.6132 7.4223 6.6132 5.8042 6.1132 7.1132 4.8532 6.6132 7.701 4.6453 4.11 5.7472 7.4793 8.6956 7.2943 6.6132 3.6942 3.159 5.7472 7.4793 2.9511 9.2833 7.8821 8.8766 10.8656 5.7072 6.178 5.5068 5.106 4.2389 5.2103 8.0162 8.9477 6.6777 5.2103 8.0162 3.5653 2.6982 7.6299 9.241 7.1502 6.0763 11.3672 11.2301 10.3641 -3.3802 -0.0285 3.5676 -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 2.8631 3.8812 -2.3802 -0.3886 1.2587 -1.8802 -1.8802 0.2805 3.6721 4.6902 4.5857 4.3766 0.5952 2.7752 2.2875 -0.4945 2.1741 -0.5702 -0.5702 2.2967 3.946 -2.1902 -2.1902 -0.9951 1.6735 5.2566 5.0873 -4.6902 -4.6902 4.0122 4.8782 4.7411 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 21 22 23 27 28 12 15 16 17 18 19 20 22 23 24 25 27 28 24 25 26 26 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 7 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 00000371E07B31004000000000000000000000000001000000003060C0000000000000015000001F04184000000C2CC1D80E32C782000402A00324624070D20C102122001888183E6C980C26A2C4B19B84302864C811C8E80790C0F00E00040100000000000008020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-fluorophenyl)-5-(3-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-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-pyrazolin-1-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20FN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)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 BZYXJZKGWVLCAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12094084 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)S(=O)(=O)N 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 2021.05.07 425.12094084 30 1 0 1 0 0 0 0 1 -1