25541630 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 16 8 8 8 8 7 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 2 2 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 3 4 7 16 15 21 14 8 14 25 9 10 9 12 23 13 24 14 15 17 13 26 27 18 28 29 30 19 31 20 32 20 33 34 22 35 36 37 38 39 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 2.866 7.1962 3.366 2.366 6.3301 4.5981 3.732 4.5981 3.732 4.5981 5.4641 5.4641 5.4641 5.4641 6.3301 2 4.5981 6.3301 4.5981 5.4641 8.0622 8.9282 3.1951 4.5981 4.0611 6.001 6.001 1.69 1.4631 2.31 4.0611 6.8671 4.0611 5.4641 8.4607 7.6636 8.6182 9.4651 9.2382 -2.817 1.683 -3.683 -1.951 0.183 0.183 -2.317 -0.817 -1.317 -2.817 1.683 -1.317 -2.317 0.683 2.183 -3.317 2.183 3.183 3.183 3.683 2.183 1.683 -1.007 -3.437 0.493 -1.007 -2.627 -2.78 -3.627 -3.8539 1.873 3.493 3.493 4.303 2.658 2.658 1.1461 1.373 2.22 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 11 11 12 15 17 18 19 9 10 9 12 13 15 17 13 18 19 20 20 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 471 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800400000000000000000000000000000000000306000000000000000014000001E04100000000C0CA1D802B2C782C0040A880225525070C20800252A10088819066CC80C2636E4B59B86396CE6F411C8E98798C8208E00000000200800000000000040100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(3-methylsulfonylphenyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(3-methylsulfonylphenyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-<I>N</I>-(3-methylsulfonylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(3-methylsulfonylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(3-methylsulfonylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(3-mesylphenyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17NO4S/c1-3-21-15-10-5-4-9-14(15)16(18)17-12-7-6-8-13(11-12)22(2,19)20/h4-11H,3H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WGZXBFMKXVQIHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)S(=O)(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)S(=O)(=O)C 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 2021.05.07 319.08782920 22 0 0 0 0 0 0 0 1 -1