57400305 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 16 9 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 1 1 1 1 1 2 3 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 4 5 6 21 27 18 12 13 9 18 46 10 11 18 28 14 15 29 12 30 31 13 32 33 34 35 36 37 16 38 39 17 40 41 19 42 43 20 44 45 20 47 48 49 50 22 23 24 25 26 51 27 52 53 54 55 27 56 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 9.6906 13.6906 5.1906 9.6906 9.6906 8.6906 5.1906 6.6906 4.1906 7.1906 7.1906 8.1906 8.1906 3.7568 3.7568 2.7818 2.7818 5.6906 2 2 10.6906 11.1906 11.1906 12.1906 10.6906 12.1906 12.6906 6.3806 4.5205 7.2983 6.608 6.608 7.2983 8.7733 8.083 8.083 8.7733 3.7568 4.3612 4.3612 3.7568 2.2971 3.0508 3.0508 2.2971 5.5006 1.3955 1.731 1.731 1.3955 10.8806 12.5006 10.1537 10.3806 11.2276 12.5006 -0.1287 -0.1287 -0.9948 -1.1287 0.8713 -0.1287 0.7373 -0.1287 0.7373 0.7373 -0.9948 0.7373 -0.9948 -0.1637 1.6383 -0.3862 1.8608 -0.1287 0.2373 1.2373 -0.1287 -0.9948 0.7373 -0.9948 -1.8608 0.7373 -0.1287 -0.6657 0.2123 1.3479 0.9493 -1.2068 -1.6053 0.9493 1.3479 -1.6053 -1.2068 -0.7837 -0.3016 1.7762 2.2583 -0.7728 -0.9448 2.4194 2.2474 1.2742 0.3753 -0.3213 1.7959 1.0993 1.2742 -1.5317 -1.5508 -2.3977 -2.1708 1.2742 8 8 8 8 8 8 21 21 22 23 24 26 22 23 24 26 27 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31004000000000000000000000000000000000003C4000000600000000010000001F04104000000D28C1D80C320182C000028802215210704200102000000888990800880820328091108420002096008888071480000E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-fluoro-2-methyl-phenyl)sulfonyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-fluoro-2-methylphenyl)sulfonyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cycloheptyl-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-fluoranyl-2-methyl-phenyl)sulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-fluoro-2-methyl-phenyl)sulfonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H29FN2O3S/c1-15-14-17(21)8-9-19(15)27(25,26)23-12-10-16(11-13-23)20(24)22-18-6-4-2-3-5-7-18/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZGMYSQGNODGBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.18829213 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H29FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)F)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)F)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.18829213 27 0 0 0 0 0 0 0 1 -1