52795761 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 16 16 8 8 8 8 8 7 7 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 2 2 3 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 15 17 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 25 25 26 26 28 28 29 30 30 4 5 8 21 21 29 16 24 30 27 30 13 14 16 17 42 11 12 16 31 13 32 33 14 34 35 36 37 38 39 17 18 19 20 40 41 22 23 43 44 45 46 47 48 25 24 49 26 50 27 28 51 27 52 29 53 54 55 56 2 2 1 1 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 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 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 4.4487 3.4782 7.9128 3.9487 4.9487 14.0552 14.0552 5.3147 8.7788 7.0468 7.0468 6.1808 6.1808 5.3147 10.5109 7.9128 9.6448 11.3769 10.0109 11.0109 3.5827 12.2429 11.3769 13.109 2.6691 12.2429 13.109 2 2.5 14.6388 7.0468 7.2588 7.6574 6.5793 5.7822 5.7822 6.5793 5.1027 4.7042 10.0434 9.2463 8.7788 9.4739 9.7009 10.5478 11.5478 11.3209 10.4739 12.2429 10.84 2.5402 12.2429 1.3834 2.2478 15.0997 15.0997 -0.6488 -2.1433 2.3512 0.2172 -1.5148 0.6559 -0.9535 -0.1488 0.8512 0.8512 -0.1488 1.3512 -0.6488 0.8512 0.8512 1.3512 1.3512 0.3512 -0.0148 1.7172 -1.1488 0.8512 -0.6488 0.3512 -0.742 -1.1488 -0.6488 -1.4852 -2.3512 -0.1488 1.4712 -0.7314 -0.0411 1.8262 1.8262 -1.1237 -1.1237 1.4338 0.7436 1.8262 1.8262 0.2312 0.2952 -0.5517 -0.3248 1.4072 2.2542 2.0272 1.4712 -0.9588 -0.1356 -1.7688 -1.4204 -2.9176 -0.5635 0.2659 8 8 8 8 8 8 8 8 8 8 8 2 2 18 18 21 22 23 24 25 26 28 21 29 22 23 25 24 26 27 28 27 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 715 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000003C400000000000004801C000001E04104000000F04C5D807B20F82C0040A8C02215210704309902028104888990E88881D2632A4B11BA4302224D611AEA80794D0F20FA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-(2-thienylsulfonyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-thiophen-2-ylsulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-(2-thienylsulfonyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N2O5S2/c1-21(2,16-5-6-17-18(12-16)28-14-27-17)13-22-20(24)15-7-9-23(10-8-15)30(25,26)19-4-3-11-29-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DLPCEQVFDMTWSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.12831428 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.12831428 30 0 0 0 0 0 0 0 1 -1