60580050 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 61 62 63 64 16 8 8 8 7 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 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 1 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 2 3 5 20 14 9 12 15 16 19 17 18 23 14 22 52 10 14 33 11 34 35 13 36 37 13 38 39 40 41 17 42 43 18 44 45 46 47 48 49 21 50 51 25 26 24 27 24 28 53 54 55 56 30 57 31 58 29 59 29 60 61 32 62 32 63 64 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 9 5 10 14 33 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 11.5263 12.5263 10.5263 9.7942 11.5263 4.5981 2.866 8.9282 10.6603 10.6603 11.5263 12.3923 12.3923 9.7942 3.732 4.5981 2.866 3.732 5.4641 11.5263 6.3301 8.0622 2 7.1962 12.3923 10.6603 6.3301 8.0622 7.1962 12.3923 10.6603 11.5263 10.6603 10.4482 10.0497 11.9248 11.1278 12.6044 13.0029 13.0029 12.6044 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 5.8626 5.0656 8.9282 1.69 1.4631 2.31 7.1962 12.9292 10.1233 5.7932 8.5991 7.1962 12.9292 10.1233 11.5263 -0 -0 -0 -0 1 1 -0 1.5 1.5 2.5 3 1.5 2.5 1 1.5 -0 1 -0.5 1.5 -1 1 1 -0.5 1.5 -1.5 -1.5 -0 -0 -0.5 -2.5 -2.5 -3 0.88 3.0826 2.3923 3.475 3.475 0.9174 1.6077 2.3923 3.0826 1.975 1.975 -0.5826 0.1077 1.5826 0.8923 -0.9749 -0.9749 1.975 1.975 2.12 0.0369 -0.81 -1.0369 2.12 -1.19 -1.19 -0.31 -0.31 -1.12 -2.81 -2.81 -3.62 3 8 8 8 8 8 8 8 8 8 8 8 8 9 20 20 21 21 22 22 25 26 27 28 30 31 14 25 26 24 27 24 28 30 31 29 29 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 711 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004000000000000000000000000000000000003C7881000000000000014000001E04104000000C28C1D80432C183C00002880225525070C20010210200088819886488086032C091B1942008609400C8C8071888000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-N-[3-[(4-methyl-1-piperazinyl)methyl]phenyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-<I>N</I>-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(benzenesulfonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(phenylsulfonyl)piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-besyl-N-[3-[(4-methylpiperazino)methyl]phenyl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H32N4O3S/c1-26-14-16-27(17-15-26)19-20-8-7-9-21(18-20)25-24(29)23-12-5-6-13-28(23)32(30,31)22-10-3-2-4-11-22/h2-4,7-11,18,23H,5-6,12-17,19H2,1H3,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQLRVOPNEIDVBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.21951207 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H32N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.21951207 32 1 0 1 0 0 0 0 1 -1