44143697 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 21 22 22 23 23 24 25 27 27 28 28 30 30 30 29 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 40 28 41 24 25 42 43 29 44 29 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 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 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 10.2075 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 8.2224 6.4904 4.4374 3.9021 9.4387 8.0374 7.3564 8.2224 6.4904 3.6942 10.0265 8.6252 9.6197 2 6.109 6.9212 6.2499 5.8492 4.9821 8.7594 5.9534 4.3084 3.4414 9.6909 7.4208 8.7594 5.9534 10.6431 8.373 7.8933 6.8194 2.4149 1.5392 1.5851 5.0424 -3.7324 -0.3807 -3.7324 -3.7324 0.2675 0.8553 -4.7324 0.8553 1.8064 1.8064 0.5463 -0.7325 2.6154 -0.4318 1.2154 -1.2324 -1.2324 -0.7409 0.9064 2.5109 3.529 -2.7324 -2.2324 -2.2324 -0.0717 3.3199 4.338 4.2334 0.2884 1.2937 2.423 1.9353 -0.8467 1.8219 -0.9225 -0.9225 -1.3473 1.3213 1.9445 3.5938 -2.5424 -2.5424 3.2551 4.9044 -5.0424 -5.0424 0.7491 0.7033 -0.1724 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 2021.05.07 702 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 00000371E07B30004010000000000000000000000001000000003060C0000000000000015000001E0458400001AC2CC1D80632C782000402A00324624070D20C102122041888183E6CB80C26A2C4B19B84302864C811C8EA1790D0E30E22040000000000004408000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-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-(4-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-(4-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-(4-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-(4-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-(4-bromophenyl)-5-(4-methoxyphenyl)-2-pyrazolin-1-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20BrN3O3S/c1-29-19-10-4-16(5-11-19)22-14-21(15-2-6-17(23)7-3-15)25-26(22)18-8-12-20(13-9-18)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 OXUHCJQIOSTMPK-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=C(C=C4)Br 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=C(C=C4)Br 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