1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 232749
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C13H16N2O6S/c1-21-13(18)14-9-4-6-10(7-5-9)22(19,20)15-8-2-3-11(15)12(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,18)(H,16,17)
• InChIKey: IZXNCTIKDNVKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}pyrrolidine-2-carboxylic acid
• Synonyms: 1-({4-[(methoxycarbonyl)amino]phenyl}sulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06255097
• PubChem SID: 164288659
• PubChem CID: 3850267

CALCULATED PROPERTIES

• Acid pKa: 2.95893
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5204899
• LogD (pH = 7.4): -2.4999037
• Log P: 0.97936726
• Molar Refractivity: 77.8668 cm^3
• Polarizability: 30.359716 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%