60386709 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 14 15 13 19 6 12 13 19 22 49 7 8 29 9 30 31 10 32 33 11 34 35 11 36 37 38 39 40 41 42 14 43 44 16 17 18 19 20 45 21 46 21 47 48 23 25 24 50 26 28 27 51 27 52 53 54 55 56 1 1 2 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 2 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 7.1962 5.4641 8.0622 4.5981 9.7942 3.732 3.732 2.866 2.866 2 2 4.5981 5.4641 6.3301 8.0622 8.9282 8.0622 9.7942 8.9282 8.9282 9.7942 9.7942 10.6603 10.6603 8.9282 9.7942 8.9282 11.5263 3.732 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 3.9781 4.5981 5.2181 5.9316 6.7287 7.5252 10.3312 8.9282 10.3312 10.3312 11.1972 8.3913 9.7942 8.3913 11.8363 12.0632 11.2163 -1.25 -0.25 0.25 -1.75 0.25 -1.25 -0.25 -1.75 0.25 -1.25 -0.25 -2.75 -1.25 -1.75 -1.75 -1.25 -2.75 -1.75 -0.25 -3.25 -2.75 1.25 1.75 2.75 1.75 3.25 2.75 3.25 -1.87 -0.3577 0.3326 -2.225 -2.225 0.7249 0.7249 -1.1423 -1.8326 0.3326 -0.3577 -2.75 -3.37 -2.75 -2.225 -2.225 -3.06 -1.44 -3.87 -3.06 -0.06 1.44 1.44 3.87 3.06 2.7131 3.56 3.7869 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 20 22 22 23 24 25 26 16 17 18 20 21 21 23 25 24 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003060C0000000000000014000001E04100000000C28C5D804B2C183C00008880225525000820000250A100888190864C8082032E09591842108609600E8C9871888008E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]sulfanyl-N-(m-tolyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]thio]-N-(3-methylphenyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-<I>N</I>-(3-methylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[cyclohexyl(methyl)amino]-2-oxidanylidene-ethyl]sulfanyl-N-(3-methylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[cyclohexyl(methyl)amino]-2-keto-ethyl]thio]-N-(m-tolyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H28N2O2S/c1-17-9-8-10-18(15-17)24-23(27)20-13-6-7-14-21(20)28-16-22(26)25(2)19-11-4-3-5-12-19/h6-10,13-15,19H,3-5,11-12,16H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNWBTHLHMDUDSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.18714931 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2SCC(=O)N(C)C3CCCCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2SCC(=O)N(C)C3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.18714931 28 0 0 0 0 0 0 0 1 -1