18090577 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 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 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 2 2 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 28 3 4 7 20 12 13 16 8 16 33 9 14 9 15 29 13 16 22 12 17 21 30 31 23 18 32 18 34 19 35 36 24 28 37 38 39 25 40 26 41 27 42 25 43 44 27 45 46 47 48 49 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 47 48 49 2.866 7.1962 3.366 2.366 6.3301 4.5981 3.732 4.5981 3.732 5.4641 8.9282 8.0622 6.3301 4.5981 5.4641 5.4641 9.7942 5.4641 10.6603 2 8.9282 4.5981 6.3301 10.6603 9.7942 4.5981 5.4641 11.5263 3.1951 8.4607 7.6636 4.5981 4.0611 6.001 9.7942 6.001 1.69 1.4631 2.31 8.3913 4.0611 6.8671 11.1972 9.7942 4.0611 5.4641 11.8363 12.0632 11.2163 -2.817 1.683 -3.683 -1.951 0.183 0.183 -2.317 -0.817 -1.317 1.683 1.683 2.183 2.183 -2.817 -1.317 0.683 2.183 -2.317 1.683 -3.317 0.683 2.183 3.183 0.683 0.183 3.183 3.683 2.183 -1.007 2.658 2.658 -3.437 0.493 -1.007 2.803 -2.627 -2.78 -3.627 -3.8539 0.373 1.873 3.493 0.373 -0.437 3.493 4.303 1.6461 2.493 2.72 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 11 11 13 14 15 17 19 21 22 23 24 26 9 14 9 15 13 22 17 21 23 18 18 19 24 25 26 27 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 615 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 00000371E07A38004000000000000000000000000000000000003060C0000000000000015000001E04100000000C0CA1D802B2C782C0040A880225525070C20800252A10088819066CC80C2636E4B59B86396CE6F411C8E98798C8608E00000200200800000000040040100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-methylsulfonylphenyl)-2-(m-tolylmethoxy)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylphenyl)methoxy]-<I>N</I>-(3-methylsulfonylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-mesylphenyl)-2-(3-methylbenzyl)oxy-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21NO4S/c1-16-7-5-8-17(13-16)15-27-21-12-4-3-11-20(21)22(24)23-18-9-6-10-19(14-18)28(2,25)26/h3-14H,15H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OEJKXZFIXLJTDM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.11912932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)COC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)COC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)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 2021.05.07 395.11912932 28 0 0 0 0 0 0 0 1 -1