tert-butyl N-[2-(4-sulfamoylphenyl)ethyl]carbamate

• ChemBase ID: 160485
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: N(CCc1ccc(cc1)S(=O)(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)15-9-8-10-4-6-11(7-5-10)20(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
• InChIKey: AKUPRXWQEIRZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-sulfamoylphenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-sulfamoylphenyl)ethyl]carbamate
• Synonyms: N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-carbamic Acid 1,1-Dimethylethyl Ester; (4-Sulfamoylphenethyl)carbamic Acid tert-Butyl Ester; N-[2-[4-(Aminosulfonyl)phenyl]ethyl]carbamic Acid tert-Butyl Ester

Database IDs

• CAS Number: 258262-54-3
• PubChem SID: 162254620
• PubChem CID: 12110084

CALCULATED PROPERTIES

• Acid pKa: 10.2238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4857963
• LogD (pH = 7.4): 1.4852268
• Log P: 1.4858036
• Molar Refractivity: 76.3173 cm^3
• Polarizability: 30.44017 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A629480

Used in the preparation of diazepane compounds as chymase inhibitors for treatement of bronchial asthma and urticaria.