phenyl N-(3-sulfamoylphenyl)carbamate

• ChemBase ID: 257481
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: S(=O)(=O)(c1cc(NC(=O)Oc2ccccc2)ccc1)N
• Canonical SMILES: O=C(Oc1ccccc1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C13H12N2O4S/c14-20(17,18)12-8-4-5-10(9-12)15-13(16)19-11-6-2-1-3-7-11/h1-9H,(H,15,16)(H2,14,17,18)
• InChIKey: BPTSGABACXLUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(3-sulfamoylphenyl)carbamate
• IUPAC Traditional name: phenyl N-(3-sulfamoylphenyl)carbamate
• Synonyms: phenyl 3-(aminosulfonyl)phenylcarbamate

Database IDs

• MDL Number: MFCD11505453
• PubChem SID: 164313391
• PubChem CID: 39870106

CALCULATED PROPERTIES

• Acid pKa: 10.062805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0942261
• LogD (pH = 7.4): 2.093401
• Log P: 2.0942366
• Molar Refractivity: 74.4801 cm^3
• Polarizability: 28.947088 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%