56970059 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 16 8 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 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 22 23 23 23 2 3 8 15 17 22 16 22 9 16 28 10 11 12 13 12 24 13 25 26 27 16 17 18 29 30 31 19 20 32 21 33 21 34 35 23 36 37 38 2 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 3.732 4.732 2.732 4.5981 2 5.4641 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 2.866 3.732 2 3.732 2 2.866 5.4641 6.3301 2.3291 5.135 2.3291 5.135 4.269 4.352 3.732 3.112 1.4631 4.269 1.4631 2.866 6.6401 6.8671 6.0201 3.25 3.25 3.25 -2.25 -0.75 -3.75 -0.75 2.25 0.25 1.75 1.75 0.75 0.75 -2.25 4.25 -1.25 -2.75 -2.75 -3.75 -3.75 -4.25 -2.75 -2.25 2.06 2.06 0.44 0.44 -1.06 4.25 4.87 4.25 -2.44 -4.06 -4.06 -4.87 -2.7869 -1.94 -1.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 14 17 18 19 20 10 11 12 13 12 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 531 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800400000000000000000000000000000000000306000000000000000014000001E04100000000C0C81D800B2CF82C0040A880225D25870C20800252A10088819066CC80C2636E4B59B863B68E6F411C8E98798C8208E00040000000800000008000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(4-methylsulfonylphenyl)carbamoyl]phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(4-methylsulfonylanilino)-oxomethyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(4-methylsulfonylphenyl)carbamoyl]phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(4-methylsulfonylphenyl)carbamoyl]phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(4-methylsulfonylphenyl)carbamoyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(4-mesylphenyl)carbamoyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15NO5S/c1-11(18)22-15-6-4-3-5-14(15)16(19)17-12-7-9-13(10-8-12)23(2,20)21/h3-10H,1-2H3,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPQIILLWMOSZLP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.06709375 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15NO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.06709375 23 0 0 0 0 0 0 0 1 -1