60465839 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 8 7 7 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 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 27 27 2 3 5 10 19 16 18 19 20 46 8 9 11 28 12 13 17 29 30 14 15 31 32 33 14 34 15 35 36 37 19 38 39 40 41 42 43 44 45 21 23 22 25 24 27 26 47 26 48 49 50 51 52 53 54 55 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 8 9 11 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 4 2 3 3 4.732 3 3 2.134 3 3.866 2.134 3.866 2.134 3.866 3.866 2.134 2.134 3.866 4.732 5.5981 5.5981 3.866 4.732 6.4641 3.866 6.4641 3 1.9219 1.5234 3.556 4.403 4.176 1.597 4.403 1.597 4.403 4.0781 4.4766 1.514 2.134 2.754 2.444 1.597 1.824 5.269 3.3291 4.732 6.1541 7.001 6.7741 3.3291 6.7741 7.001 6.1541 -0.25 -0.25 -0.25 2.75 0.75 2.75 -4.25 -3.25 -4.75 -1.25 -4.75 -2.75 -2.75 -1.75 -1.75 1.25 -5.75 1.25 2.25 3.75 4.25 5.25 4.25 5.75 3.75 5.25 5.75 -4.87 -4.1674 -4.8577 -5.2869 -5.06 -4.2131 -3.06 -3.06 -1.44 -1.44 0.6674 1.3577 -5.75 -6.37 -5.75 1.7869 1.56 0.7131 2.44 3.94 6.37 3.2131 3.44 4.2869 5.56 5.2131 6.06 6.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 10 10 12 13 20 20 21 22 23 24 11 12 13 14 15 14 15 21 23 22 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E07B3000400000000000000000000000000000000000306000000000000000014000001E04104000000D08C1D80432C182C00002880225525070C20010210200088818886488086022C091B1942008609400C8C8071080C00E90000040001200002000008000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,3-dimethylphenyl)-2-[methyl-(4-sec-butylphenyl)sulfonyl-amino]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-butan-2-ylphenyl)sulfonyl-methylamino]-N-(2,3-dimethylphenyl)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-butan-2-ylphenyl)sulfonyl-methylamino]-<I>N</I>-(2,3-dimethylphenyl)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-butan-2-ylphenyl)sulfonyl-methylamino]-N-(2,3-dimethylphenyl)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-butan-2-ylphenyl)sulfonyl-methyl-amino]-N-(2,3-dimethylphenyl)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,3-dimethylphenyl)-2-[methyl-(4-sec-butylphenyl)sulfonyl-amino]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H28N2O3S/c1-6-15(2)18-10-12-19(13-11-18)27(25,26)23(5)14-21(24)22-20-9-7-8-16(3)17(20)4/h7-13,15H,6,14H2,1-5H3,(H,22,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VWZXTEMYWJMRND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18206393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H28N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)NC2=CC=CC(=C2C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)NC2=CC=CC(=C2C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18206393 27 1 0 1 0 0 0 0 1 -1