50904126 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 9 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 2 2 3 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 4 5 9 17 17 21 32 16 26 31 27 31 14 15 16 18 44 12 13 16 35 14 36 37 15 38 39 40 41 42 43 19 20 45 46 22 47 23 25 22 24 48 26 49 29 30 28 50 27 28 51 32 52 33 53 54 55 34 34 56 57 2 2 1 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 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 6.7512 5.7807 2 6.2512 7.2512 10.2153 15.4917 15.4917 7.6172 11.0813 9.3493 9.3493 8.4833 8.4833 7.6172 10.2153 5.8852 11.9474 4.9716 12.8134 4.8025 4.3025 13.6794 4.3958 12.8134 14.5454 14.5454 13.6794 3.4013 4.9836 16.0753 2.9945 4.5768 3.5823 9.3493 9.5613 9.9599 8.8818 8.0847 8.0847 8.8818 7.4052 7.0067 11.0813 12.3459 11.5488 4.8427 3.6859 13.6794 12.2765 13.6794 3.0368 5.6002 16.5361 16.5361 4.9413 3.3301 0.7215 -0.773 -3.017 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 -1.8944 1.2215 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 -4.1186 -4.2879 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 17 19 20 20 21 23 24 24 25 26 27 29 30 32 33 17 21 19 22 23 25 22 26 29 30 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 2021.05.07 817 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39006000000000000000000000000001224000003C608000000000004801D000001F04104000000D04C1D80F300F82C0040A8C0221521070C309902028104888990E8C881D2632A4B11BA4302A64D611AEA807B4D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)-2-thienyl]sulfonyl]-N-piperonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23FN2O5S2/c25-19-3-1-2-18(13-19)22-6-7-23(33-22)34(29,30)27-10-8-17(9-11-27)24(28)26-14-16-4-5-20-21(12-16)32-15-31-20/h1-7,12-13,17H,8-11,14-15H2,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VNFSNZHMUJCIJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.10324235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23FN2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.6 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)F 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)F 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 2021.05.07 502.10324235 34 0 0 0 0 0 0 0 1 -1