methyl 4-[({[(tert-butoxy)carbonyl]amino}sulfonyl)amino]benzoate

• ChemBase ID: 44507
• Molecular Formular: C13H18N2O6S
• Molecular Mass: 330.35682
• Monoisotopic Mass: 330.08855731
• SMILES: S(=O)(=O)(NC(=O)OC(C)(C)C)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NS(=O)(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O6S/c1-13(2,3)21-12(17)15-22(18,19)14-10-7-5-9(6-8-10)11(16)20-4/h5-8,14H,1-4H3,(H,15,17)
• InChIKey: GAAIGTICXDLQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({[(tert-butoxy)carbonyl]amino}sulfonyl)amino]benzoate
• IUPAC Traditional name: methyl 4-{[(tert-butoxycarbonyl)aminosulfonyl]amino}benzoate
• Synonyms: tert-Butyl 2,2-dioxo-3-[4-(methoxycarbonyl)phenyl]diazathiane-1-carboxylate; 2,2-Dioxo-3-[4-(methoxycarbonyl)phenyl]diazathiane, N1-BOC protected; tert-Butyl 3-[4-(methoxycarbonyl)phenyl]-2,2-dioxo-2lambda~6~-diazathiane-1-carboxylate

Database IDs

• MDL Number: MFCD09865024
• PubChem SID: 162049270
• PubChem CID: 42544313

CALCULATED PROPERTIES

• Acid pKa: 2.732088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6184321
• LogD (pH = 7.4): 0.6127946
• Log P: 1.5556667
• Molar Refractivity: 78.5363 cm^3
• Polarizability: 31.315397 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%