24818169 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 51 52 53 54 55 56 57 58 59 60 16 8 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 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 1 1 1 1 1 1 2 3 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 33 33 33 4 5 8 20 14 16 51 9 10 13 11 12 14 26 50 11 34 35 12 36 37 38 39 40 41 16 17 15 18 19 21 22 42 23 43 24 44 23 24 25 45 25 46 47 48 49 27 29 28 30 31 33 32 52 53 54 55 32 56 57 58 59 60 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 51 52 53 54 55 56 57 58 59 60 7.1962 8.0622 2.866 8.1962 6.1962 4.5981 6.3301 7.1962 4.5981 5.4641 5.4641 6.3301 3.732 7.1962 7.1962 2.866 3.732 6.3301 8.0622 7.1962 2 2.866 6.3301 8.0622 2 8.0622 8.9282 9.7942 8.0622 8.9282 9.7942 8.9282 10.6603 4.386 3.9875 5.0656 5.8626 5.8626 5.0656 6.5422 6.9407 4.269 5.7932 8.5991 1.4631 2.866 5.7932 8.5991 1.4631 6.6592 2.3291 7.5252 8.3082 8.9282 9.5482 10.3312 8.9282 10.3503 11.1972 10.9703 2.25 -2.25 -2.25 2.25 2.25 -3.25 -2.25 3.25 -2.25 -3.75 -1.75 -3.25 -3.75 -1.75 -0.75 -3.25 -4.75 -0.25 -0.25 1.25 -3.75 -5.25 0.75 0.75 -4.75 3.75 3.25 3.75 4.75 2.25 4.75 5.25 3.25 -1.6674 -2.3577 -4.225 -4.225 -1.275 -1.275 -3.8326 -3.1423 -5.06 -0.56 -0.56 -3.44 -5.87 1.06 1.06 -5.06 3.56 -1.94 5.06 2.25 1.63 2.25 5.06 5.87 2.7131 2.94 3.7869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 15 16 17 18 19 20 20 21 22 26 26 27 28 29 31 16 17 18 19 21 22 23 24 23 24 25 25 27 29 28 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 754 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 2 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 00000371E07B38004000000000000000000000000000000000003C60C1000000000000015000001E04104800000C0CC1D80432C783400202880225525070C200102522000888190F6CC80A6632D2959394710864D611D8D98798C8808E90000040001210002000008000242000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,3-dimethylphenyl)-4-[[4-(2-hydroxyphenyl)-1-piperazinyl]-oxomethyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]carbonyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H27N3O4S/c1-18-6-5-7-22(19(18)2)26-33(31,32)21-12-10-20(11-13-21)25(30)28-16-14-27(15-17-28)23-8-3-4-9-24(23)29/h3-13,26,29H,14-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEMMCYPCOMZPEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.17222752 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H27N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.17222752 33 0 0 0 0 0 0 0 1 -1