2-amino-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228708
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(C(=O)O)c(cc1)N
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C14H14N2O5S/c1-21-13-5-3-2-4-12(13)16-22(19,20)9-6-7-11(15)10(8-9)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)
• InChIKey: YPLBETLVRBXNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-amino-5-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Amino-5-(2-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03480279
• PubChem SID: 164284618
• PubChem CID: 2357263

CALCULATED PROPERTIES

• Acid pKa: 4.348911
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.59462255
• LogD (pH = 7.4): -1.3428465
• Log P: 1.7818968
• Molar Refractivity: 81.31 cm^3
• Polarizability: 31.258312 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%