50904120 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 16 8 8 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 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 2 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 29 30 30 31 31 32 33 33 34 34 35 36 37 37 37 3 4 9 18 18 21 17 27 33 28 33 36 15 16 17 19 47 32 36 61 13 14 17 38 15 39 40 16 41 42 43 44 45 46 20 22 48 49 23 50 23 24 25 26 51 30 31 27 52 29 53 28 29 54 32 55 34 56 35 57 58 35 59 60 37 62 63 64 2 2 1 1 1 1 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 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 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 53 54 55 56 57 58 59 60 61 62 63 64 8.1525 7.1819 7.6525 8.6525 11.6166 16.8929 16.8929 3.5823 9.0185 12.4826 3.4013 10.7506 10.7506 9.8845 9.8845 9.0185 11.6166 7.2864 13.3486 6.3729 6.2038 14.2147 5.7038 5.797 15.0807 14.2147 15.9467 15.9467 15.0807 4.8025 6.3848 4.3958 17.4765 5.9781 4.9836 2.9945 2 10.7506 10.9626 11.3611 10.2831 9.486 9.486 10.2831 8.8064 8.4079 12.4826 13.7472 12.9501 6.244 5.0872 15.0807 13.6777 15.0807 4.4381 7.0014 17.9374 17.9374 6.3425 4.7314 3.0368 1.9352 1.3834 2.0648 1.2306 -0.264 2.0966 0.3645 4.2306 3.0353 1.4258 -4.2306 1.7306 2.7306 -2.508 2.7306 1.7306 3.2306 1.2306 2.7306 3.2306 0.7306 3.2306 1.1373 -0.4719 2.7306 0.3942 -1.3854 3.2306 1.7306 2.7306 1.7306 1.2306 -1.4899 -2.1944 -2.4035 2.2306 -3.108 -3.2125 -3.4216 -3.5261 3.3506 1.148 1.8382 3.7055 3.7055 0.7556 0.7556 3.3132 2.6229 2.1106 3.7055 3.7055 1.7438 0.459 3.8506 1.4206 0.6106 -0.9883 -2.1296 1.8158 2.6453 -3.6096 -3.7789 -2.0064 -2.9095 -3.5909 -4.1427 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 18 20 21 22 22 24 24 25 26 27 28 30 31 32 34 18 21 20 23 23 25 26 30 31 27 29 28 29 32 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000003C608000000000004801D000001E04104000000D0CC1D80732CF82C0040A8C0225525070C30990212A104888990EEC881D2632E4B19BA4302A64D611EEE807B4D0920E20000140000040004000028000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(3-acetamidophenyl)-2-thienyl]sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(3-acetamidophenyl)-2-thiophenyl]sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(3-acetamidophenyl)thiophen-2-yl]sulfonyl-N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(3-acetamidophenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27N3O6S2/c1-17(30)28-21-4-2-3-20(14-21)24-7-8-25(36-24)37(32,33)29-11-9-19(10-12-29)26(31)27-15-18-5-6-22-23(13-18)35-16-34-22/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,31)(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SUSMIWPKJKBTLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.13412794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.13412794 37 0 0 0 0 0 0 0 1 -1