60482018 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 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 27 27 27 2 3 5 13 12 8 9 10 11 12 14 17 40 10 28 29 11 30 31 32 33 34 35 14 15 16 36 37 18 38 19 39 20 23 21 41 21 42 22 43 44 24 26 25 45 25 27 46 47 48 49 50 51 52 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 3 2 4 2.134 3 3 3.866 2.134 3.866 2.134 3.866 3 3 3.866 2.134 3.866 4.732 2.134 3.866 5.5981 3 6.4641 4.732 6.4641 5.5981 7.3301 7.3301 1.5234 1.9219 4.0781 4.4766 1.9219 1.5234 4.4766 4.0781 4.0781 4.4766 1.597 4.403 3.3291 1.597 4.403 5.5981 3 4.1951 5.5981 7.0201 7.8671 7.6401 7.6401 7.8671 7.0201 -2.25 -2.25 -2.25 2.25 -1.25 0.75 3.25 -0.75 -0.75 0.25 0.25 1.75 -3.25 2.25 -3.75 -3.75 3.75 -4.75 -4.75 3.25 -5.25 3.75 4.75 4.75 5.25 3.25 5.25 -0.6423 -1.3326 -1.3326 -0.6423 0.8326 0.1423 0.1423 0.8326 1.6674 2.3577 -3.44 -3.44 3.56 -5.06 -5.06 2.63 -5.87 5.06 5.87 2.7131 2.94 3.7869 4.7131 5.56 5.7869 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 16 17 17 18 19 20 22 23 24 15 16 18 19 20 23 21 21 22 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07B30004000000000000000000000000000000000003C6080000000000000014000001E04104000000C08C1D80432C183C00002880225525070C20010210200088898886488086022C091B1942008609600C8C8071080800E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylanilino)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(benzenesulfonyl)-1-piperazinyl]-2-(3,4-dimethylanilino)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylanilino)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylanilino)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3,4-dimethylphenyl)amino]-1-[4-(phenylsulfonyl)piperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-besylpiperazino)-2-(3,4-dimethylanilino)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H25N3O3S/c1-16-8-9-18(14-17(16)2)21-15-20(24)22-10-12-23(13-11-22)27(25,26)19-6-4-3-5-7-19/h3-9,14,21H,10-13,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZPTMMGBJWWDNLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.16166284 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H25N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)NCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)NCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 387.16166284 27 0 0 0 0 0 0 0 1 -1