69718183 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 60 61 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 8 13 15 19 11 19 42 14 15 52 7 8 9 10 11 30 31 32 33 34 35 36 37 38 39 40 41 15 16 17 18 14 20 21 43 44 45 46 47 48 49 50 51 23 22 53 24 54 24 55 25 26 56 27 57 28 58 29 59 29 60 61 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 60 61 9.7942 13.2583 4.5981 5.4641 11.5263 8.0622 7.1962 8.9282 7.5622 8.5622 6.3301 12.3923 10.6603 11.5263 12.3923 12.3923 13.3923 11.3923 4.5981 10.6603 12.3923 11.5263 3.732 12.3923 3.732 2.866 2.866 2 2 7.5947 6.7976 8.5297 9.3267 7.0252 7.2522 8.0991 9.0991 8.8722 8.0252 5.9316 6.7287 5.4641 13.0123 12.3923 11.7723 13.3923 14.0123 13.3923 11.3923 10.7723 11.3923 10.9893 10.1233 12.9292 11.5263 12.9292 4.269 2.866 2.866 1.4631 1.4631 -0.75 0.25 -1.75 -0.25 0.25 -0.75 -0.25 -1.25 -1.616 0.116 -0.75 1.75 -1.25 -0.75 0.75 2.75 1.75 1.75 -0.75 -2.25 -1.25 -2.75 -0.25 -2.25 0.75 -0.75 1.25 -0.25 0.75 0.2249 0.2249 -1.725 -1.725 -1.306 -2.153 -1.926 -0.194 0.653 0.426 -1.225 -1.225 0.37 2.75 3.37 2.75 1.13 1.75 2.37 2.37 1.75 1.13 0.56 -2.56 -0.94 -3.37 -2.56 1.06 -1.37 1.87 -0.56 1.06 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 20 21 22 23 23 25 26 27 28 14 20 21 22 24 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 536 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3000400000000000000000000000000000000000306000000000000000014000001E04100000000E08C5D804B2C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871888008F00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethyl-butyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[2-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]thio]-3,3-dimethylbutyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethylbutyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethylbutyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[2-(2,2-dimethylpropanoylamino)phenyl]sulfanyl-3,3-dimethyl-butyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3,3-dimethyl-4-[[2-(pivaloylamino)phenyl]thio]butyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H32N2O2S/c1-23(2,3)22(28)26-19-13-9-10-14-20(19)29-17-24(4,5)15-16-25-21(27)18-11-7-6-8-12-18/h6-14H,15-17H2,1-5H3,(H,25,27)(H,26,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WZAJHRXRKJUSKR-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 2021.05.07 412.21844944 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H32N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)NC1=CC=CC=C1SCC(C)(C)CCNC(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)NC1=CC=CC=C1SCC(C)(C)CCNC(=O)C2=CC=CC=C2 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 2021.05.07 412.21844944 29 0 0 0 0 0 0 0 1 -1