60224511 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 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 29 29 29 14 15 13 17 12 13 43 17 19 25 7 8 12 30 9 31 32 10 33 34 11 35 36 11 37 38 39 40 41 42 14 44 45 16 18 17 20 22 46 21 26 23 47 24 48 23 49 50 27 29 51 52 53 28 54 28 55 56 57 58 59 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 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 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 57 58 59 8.0622 6.3301 8.9282 5.4641 10.6603 3.732 2.866 3.732 2 2.866 2 4.5981 6.3301 7.1962 8.9282 9.7942 9.7942 8.9282 10.6603 10.6603 11.5263 9.7942 10.6603 11.5263 11.5263 9.7942 10.6603 9.7942 12.3923 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 4.9966 4.1996 5.4641 6.7976 7.5947 8.3913 11.1972 12.0632 9.7942 11.1972 11.2163 12.0632 11.8363 9.2573 10.6603 9.2573 12.7023 12.9292 12.0823 -1.25 -0.25 0.25 -1.75 0.25 -1.75 -1.25 -2.75 -1.75 -3.25 -2.75 -1.25 -1.25 -1.75 -1.75 -1.25 -0.25 -2.75 1.25 -1.75 1.75 -3.25 -2.75 2.75 -0.25 1.75 3.25 2.75 3.25 -1.13 -0.7751 -0.7751 -3.3326 -2.6423 -1.1674 -1.8577 -3.725 -3.725 -2.6423 -3.3326 -0.7751 -0.7751 -2.37 -2.225 -2.225 -3.06 -1.44 1.44 -3.87 -3.06 -0.7869 -0.56 0.2869 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 18 19 19 20 21 22 24 26 27 16 18 20 22 21 26 23 24 23 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 535 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003060C0000000000000014000001E04100000000D08C5D804B2C183C00008880225525000820000250A100888990864C8082032E09591842108609600E8C9871888008E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(cyclohexylmethylamino)-2-oxo-ethyl]sulfanyl-N-methyl-N-(m-tolyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(cyclohexylmethylamino)-2-oxoethyl]thio]-N-methyl-N-(3-methylphenyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-<I>N</I>-methyl-<I>N</I>-(3-methylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-methyl-N-(3-methylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(cyclohexylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-N-methyl-N-(3-methylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(cyclohexylmethylamino)-2-keto-ethyl]thio]-N-methyl-N-(m-tolyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30N2O2S/c1-18-9-8-12-20(15-18)26(2)24(28)21-13-6-7-14-22(21)29-17-23(27)25-16-19-10-4-3-5-11-19/h6-9,12-15,19H,3-5,10-11,16-17H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IERDPNWOVPSDRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.20279938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)N(C)C(=O)C2=CC=CC=C2SCC(=O)NCC3CCCCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)N(C)C(=O)C2=CC=CC=C2SCC(=O)NCC3CCCCC3 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 2021.05.07 410.20279938 29 0 0 0 0 0 0 0 1 -1