60473756 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 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 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 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 22 22 23 23 24 24 24 25 25 25 26 26 27 18 20 8 21 8 10 34 13 21 43 7 8 9 28 12 29 30 31 32 33 14 15 13 14 16 35 36 37 38 39 40 19 41 19 42 20 21 22 24 25 44 45 23 26 46 27 47 48 49 50 51 52 53 27 54 55 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 28 3 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 3.732 9.7942 4.5981 8.0622 6.3301 8.9282 9.7942 8.9282 8.0622 8.0622 7.1962 9.7942 6.3301 7.1962 8.9282 8.0622 5.4641 2.866 8.9282 4.5981 5.4641 6.3301 4.5981 2 2.866 6.3301 5.4641 8.9282 10.0063 10.4048 8.3722 7.5252 7.7522 7.5252 10.4142 9.7942 9.1742 6.1181 5.7196 6.6592 9.4651 8.0622 6.8671 2.866 9.4651 6.8671 4.0611 2.31 1.4631 1.69 2.246 2.866 3.486 6.8671 5.4641 -3.25 2.25 -1.75 2.25 -1.75 3.75 4.25 2.75 4.25 1.25 -0.25 5.25 -0.75 0.75 0.75 -0.75 -3.25 -3.75 -0.25 -3.75 -2.25 -3.75 -4.75 -3.25 -4.75 -4.75 -5.25 4.37 3.6674 4.3577 4.7869 4.56 3.7131 2.56 5.25 5.87 5.25 -0.1674 -0.8577 1.06 1.06 -1.37 -2.06 -3.13 -0.56 -3.44 -5.06 -2.7131 -2.94 -3.7869 -4.75 -5.37 -4.75 -5.06 -5.87 3 8 8 8 8 8 8 8 8 8 8 8 8 6 10 10 11 11 15 16 17 17 20 22 23 26 9 14 15 14 16 19 19 20 22 23 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000400000000000000000000000000000000000306000000000000000014000001E04100000000D08C5D804B2C182C00008880225525000820000250A100888990864C8082032E09591842108609600E8C9871888008E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-isopropylsulfanyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-[(2-methyl-1-oxobutyl)amino]phenyl]methyl]-2-(propan-2-ylthio)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-(2-methylbutanoylamino)phenyl]methyl]-2-propan-2-ylsulfanyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(isopropylthio)-N-[3-(2-methylbutanoylamino)benzyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N2O2S/c1-5-16(4)21(25)24-18-10-8-9-17(13-18)14-23-22(26)19-11-6-7-12-20(19)27-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,23,26)(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YKFRZDKZKGMZDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.18714931 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H28N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(=O)NC1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.18714931 27 1 0 1 0 0 0 0 1 -1