50904124 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 33 33 34 35 35 35 3 4 9 17 17 20 16 26 31 27 31 32 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 34 57 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 7.158 6.1874 6.658 7.658 10.6221 15.8984 15.8984 2.4067 8.024 11.4881 9.756 9.756 8.89 8.89 8.024 10.6221 6.2919 12.3541 5.3784 5.2092 13.2201 4.7092 4.8025 14.0862 13.2201 14.9522 14.9522 14.0862 3.808 5.3903 16.482 3.4013 4.9836 3.989 2 9.756 9.9681 10.3666 9.2885 8.4915 8.4915 9.2885 7.8119 7.4134 11.4881 12.7526 11.9556 5.2495 4.0926 14.0862 12.6832 14.0862 3.4436 6.0069 16.9429 16.9429 5.348 3.7369 1.4336 1.7478 2.5664 0.8261 -0.6685 1.6921 -0.04 3.8261 2.6308 1.0213 -2.9125 1.3261 2.3261 2.3261 1.3261 2.8261 0.8261 2.3261 2.8261 0.3261 2.8261 0.7328 -0.8764 2.3261 -0.0103 -1.7899 2.8261 1.3261 2.3261 1.3261 0.8261 -1.8944 -2.5989 1.8261 -2.808 -3.5125 -3.617 -3.8261 2.9461 0.7435 1.4337 3.301 3.301 0.3511 0.3511 2.9087 2.2184 1.7061 3.301 3.301 1.3392 0.0545 3.4461 1.0161 0.2061 -1.3928 -2.5341 1.4113 2.2408 -4.0141 -4.1834 -3.5739 -4.3925 -4.0782 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 2021.05.07 828 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-(3-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-(3-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-(3-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-(3-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-(3-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-(3-methoxyphenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N2O6S2/c1-31-20-4-2-3-19(14-20)23-7-8-24(34-23)35(29,30)27-11-9-18(10-12-27)25(28)26-15-17-5-6-21-22(13-17)33-16-32-21/h2-8,13-14,18H,9-12,15-16H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SSSXMWQQQVASED-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=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 COC1=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 2021.05.07 131 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