60292059 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 16 8 8 8 8 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 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 27 27 2 3 7 9 22 27 19 11 19 36 8 28 29 10 12 15 16 11 30 13 14 31 14 32 33 17 34 18 35 21 37 21 38 20 22 23 39 24 25 40 26 41 26 42 43 44 45 46 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 3 2 4 7.3301 6.4641 4.732 3 3.866 3 3.866 4.732 4.732 5.5981 5.5981 2.134 3.866 2.134 3.866 5.5981 5.5981 3 6.4641 4.732 6.4641 4.732 5.5981 8.1962 2.788 2.3894 3.3291 4.732 6.135 6.135 1.597 4.403 4.1951 1.597 4.403 3 4.1951 7.001 4.1951 5.5981 8.5062 8.7331 7.8862 -2.25 -2.25 -2.25 3.25 1.75 1.75 -1.25 -0.75 -3.25 0.25 0.75 -1.25 0.25 -0.75 -3.75 -3.75 -4.75 -4.75 2.25 3.25 -5.25 3.75 3.75 4.75 4.75 5.25 3.75 -0.6674 -1.3577 0.56 -1.87 0.56 -1.06 -3.44 -3.44 2.06 -5.06 -5.06 -5.87 3.44 5.06 5.06 5.87 3.2131 4.06 4.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 15 16 17 18 20 20 22 23 24 25 10 12 15 16 11 13 14 14 17 18 21 21 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 580 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A38004000000000000000000000000000000000003060C0000000000000015000001E04100000000C0C85D802B2C782C0040A880225525070C20800252A10088819066CC80C2636E4B59B84316866F411E8E98798C8208E00000040000800000000008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(benzenesulfonylmethyl)phenyl]-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(benzenesulfonylmethyl)phenyl]-2-methoxybenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-(benzenesulfonylmethyl)phenyl]-2-methoxybenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(benzenesulfonylmethyl)phenyl]-2-methoxybenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methoxy-N-[3-(phenylsulfonylmethyl)phenyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(besylmethyl)phenyl]-2-methoxy-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H19NO4S/c1-26-20-13-6-5-12-19(20)21(23)22-17-9-7-8-16(14-17)15-27(24,25)18-10-3-2-4-11-18/h2-14H,15H2,1H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NHYHZAOQXAEESD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.10347926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H19NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)CS(=O)(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)CS(=O)(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.10347926 27 0 0 0 0 0 0 0 1 -1