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

• ChemBase ID: 263385
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H21N3O4S/c1-13(2,3)20-12(17)15-8-9-16-21(18,19)11-6-4-10(14)5-7-11/h4-7,16H,8-9,14H2,1-3H3,(H,15,17)
• InChIKey: RTNTUKJYLWHQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-aminobenzenesulfonamido)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-aminobenzenesulfonamido)ethyl]carbamate
• Synonyms: tert-butyl N-{2-[(4-aminobenzene)sulfonamido]ethyl}carbamate

Database IDs

• MDL Number: MFCD13196060
• PubChem SID: 164319295
• PubChem CID: 45792318

CALCULATED PROPERTIES

• Acid pKa: 10.933671
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.668839
• LogD (pH = 7.4): 0.66902393
• Log P: 0.6691403
• Molar Refractivity: 80.6358 cm^3
• Polarizability: 31.601992 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%