53118892 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 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 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 13 14 14 15 15 16 16 16 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 28 29 29 3 4 8 18 18 23 17 26 29 27 29 14 15 17 19 43 11 12 13 30 14 31 32 15 33 34 16 17 35 36 37 38 39 40 41 42 20 21 44 45 22 46 24 25 23 47 48 26 49 28 50 27 28 51 52 53 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 2 1 2 1 1 1 1 2 1 2 1 1 1 1 13 10 16 17 35 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 4.4487 3.4782 3.9487 4.9487 8.7788 14.0552 14.0552 5.3147 9.6448 7.0468 6.1808 7.0468 7.9128 5.3147 6.1808 7.9128 8.7788 3.5827 10.5109 2.6691 11.3769 2 2.5 12.2429 11.3769 13.109 13.109 12.2429 14.6388 7.0468 5.7822 6.5793 7.6574 7.2588 8.4497 4.7042 5.1027 6.5793 5.7822 7.2928 7.9128 8.5328 9.6448 10.9094 10.1124 2.5402 1.3834 2.2478 12.2429 10.84 12.2429 15.0997 15.0997 0.8988 2.3933 0.0328 1.7648 0.3988 -0.7965 -2.4059 0.3988 -1.1012 -0.6012 -1.1012 0.3988 -1.1012 -0.6012 0.8988 -2.1012 -0.6012 1.3988 -0.6012 0.992 -1.1012 1.7352 2.6012 -0.6012 -2.1012 -1.1012 -2.1012 -2.6012 -1.6012 -1.2212 -1.5762 -1.5762 0.2911 0.9814 -1.4112 -0.4936 -1.1838 1.3737 1.3737 -2.1012 -2.7212 -2.1012 -1.7212 -0.1263 -0.1263 0.3856 1.6704 3.1676 0.0188 -2.4112 -3.2212 -2.0159 -1.1865 8 8 3 8 8 8 8 8 8 8 8 8 2 2 13 18 20 21 21 22 24 25 26 27 18 23 16 20 22 24 25 23 26 28 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 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 00000371E07B38006000000000000000000000000001224000003C400000000000004801C000001E04104000000D04C5D807B20F82C0040A8C0221521070C309902028104888990E8C881D2632A4B11BA4302A64D611AEA807B8D1120EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-thienylsulfonyl)-4-piperidyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonyl-4-piperidinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-piperonyl-2-[1-(2-thienylsulfonyl)-4-piperidyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24N2O5S2/c1-14(20(23)21-12-15-4-5-17-18(11-15)27-13-26-17)16-6-8-22(9-7-16)29(24,25)19-3-2-10-28-19/h2-5,10-11,14,16H,6-9,12-13H2,1H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATJUFADLVXABKG-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 2021.05.07 436.11266422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=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 2021.05.07 436.11266422 29 1 0 1 0 0 0 0 1 -1