4-methoxy-3-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid

• ChemBase ID: 233426
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C15H20N2O6S/c1-23-12-6-5-11(15(19)20)10-13(12)24(21,22)16-7-3-9-17-8-2-4-14(17)18/h5-6,10,16H,2-4,7-9H2,1H3,(H,19,20)
• InChIKey: FNYFEYANIYFLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-methoxy-3-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
• Synonyms: 4-methoxy-3-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD03961626
• PubChem SID: 164289336
• PubChem CID: 2378290

CALCULATED PROPERTIES

• Acid pKa: 4.057767
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6187737
• LogD (pH = 7.4): -3.291656
• Log P: -0.16463414
• Molar Refractivity: 86.883 cm^3
• Polarizability: 33.974266 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%