50904122 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 16 16 8 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 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 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 29 29 30 30 31 31 32 32 33 33 35 35 35 3 4 9 17 17 20 16 26 31 27 31 34 35 14 15 16 18 45 12 13 16 36 14 37 38 15 39 40 41 42 43 44 19 21 46 47 22 48 22 23 24 25 49 29 30 26 50 28 51 27 28 52 32 53 33 54 55 56 34 57 34 58 59 60 61 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 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 6.5702 5.5996 6.0702 7.0702 10.0343 15.3106 15.3106 2.9945 7.4362 10.9003 9.1682 9.1682 8.3022 8.3022 7.4362 10.0343 5.7041 11.7663 4.7906 4.6215 12.6323 4.1215 4.2147 13.4984 12.6323 14.3644 14.3644 13.4984 4.8025 3.2202 15.8942 4.3958 2.8135 3.4013 2 9.7052 9.3803 9.7788 8.7008 7.9037 7.9037 8.7008 7.2241 6.8256 10.9003 12.1649 11.3678 4.6617 3.5049 13.4984 12.0954 13.4984 5.4191 2.8558 16.3551 16.3551 4.7602 2.1969 1.9352 1.3834 2.0648 1.2306 -0.264 2.0966 0.3645 4.2306 3.0353 1.4258 -4.126 1.7306 2.7306 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 -2.1944 -1.4899 2.2306 -3.108 -2.4035 -3.2125 -4.2306 2.4206 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 -2.1296 -0.9883 1.8158 2.6453 -3.6096 -2.4683 -3.614 -4.2954 -4.8472 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 17 19 20 21 21 23 23 24 25 26 27 29 30 32 33 17 20 19 22 22 24 25 29 30 26 28 27 28 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 820 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 1 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 00000371E07B38006000000000000000000000000001224000003C608000000000004801D000001E04104000000D04C1D807320F82C0040A8C0221521070C309902028104888990E8C881D2632A4B11BA4302A64D611AEA807B4D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)thiophen-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-(4-methoxyphenyl)thiophen-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-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(4-methoxyphenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N2O6S2/c1-31-20-5-3-18(4-6-20)23-8-9-24(34-23)35(29,30)27-12-10-19(11-13-27)25(28)26-15-17-2-7-21-22(14-17)33-16-32-21/h2-9,14,19H,10-13,15-16H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZRAKWTBXWSFFAX-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 2021.05.07 514.12322890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=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 COC1=CC=C(C=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 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.12322890 35 0 0 0 0 0 0 0 1 -1