50904121 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 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 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 2 2 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 28 28 29 29 30 30 31 31 32 32 33 3 4 8 16 16 20 15 25 30 26 30 13 14 15 17 43 11 12 15 34 13 35 36 14 37 38 39 40 41 42 18 19 44 45 21 46 22 23 21 24 47 25 48 27 49 28 29 26 27 50 31 51 32 52 53 54 33 55 33 56 57 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 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 57 5.7567 4.7861 5.2567 6.2567 9.2208 14.4971 14.4971 6.6227 10.0868 8.3548 8.3548 7.4888 7.4888 6.6227 9.2208 4.8907 10.9528 3.9771 11.8189 3.808 3.308 12.6849 11.8189 3.4013 13.5509 13.5509 12.6849 2.4067 3.989 15.0808 2 3.5823 2.5878 8.3548 8.5668 8.9654 7.8873 7.0902 7.0902 7.8873 6.4107 6.0121 10.0868 11.3514 10.5543 3.8482 2.6914 12.6849 11.2819 12.6849 2.0423 4.6056 15.5416 15.5416 1.3834 3.9467 2.3356 0.7215 -0.773 1.5876 -0.1445 3.7215 2.5263 0.9168 1.2215 2.2215 2.2215 1.2215 2.7215 0.7215 2.2215 2.7215 0.2215 2.7215 0.6283 2.2215 -0.9809 -0.1149 2.7215 1.2215 -1.8944 2.2215 1.2215 0.7215 -1.999 -2.7035 1.7215 -2.9125 -3.617 -3.7215 2.8415 0.6389 1.3292 3.1965 3.1965 0.2466 0.2466 2.8041 2.1139 1.6015 3.1965 3.1965 1.2347 -0.0501 3.3415 0.9115 0.1015 -1.4974 -2.6386 1.3068 2.1363 -2.9773 -4.1186 -4.2879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 16 18 19 19 20 22 23 24 24 25 26 28 29 31 32 16 20 18 21 22 23 21 25 27 28 29 26 27 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 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 00000371E07B38006000000000000000000000000001224000003C608000000000004801D000001E04104000000D04C1D807300F82C0040A8C0221521070C309902028104888990E8C881D2632A4B11BA4302A64D611AEA807B4D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[(5-phenyl-2-thienyl)sulfonyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[(5-phenyl-2-thiophenyl)sulfonyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-(5-phenylthiophen-2-yl)sulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-(5-phenylthiophen-2-yl)sulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-(5-phenylthiophen-2-yl)sulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-phenyl-2-thienyl)sulfonyl]-N-piperonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N2O5S2/c27-24(25-15-17-6-7-20-21(14-17)31-16-30-20)19-10-12-26(13-11-19)33(28,29)23-9-8-22(32-23)18-4-2-1-3-5-18/h1-9,14,19H,10-13,15-16H2,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLTDQGFGBAJMQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.11266422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(S4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(S4)C5=CC=CC=C5 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 2021.05.07 484.11266422 33 0 0 0 0 0 0 0 1 -1