tert-butyl N-[2-(3-aminobenzenesulfonamido)ethyl]carbamate

• ChemBase ID: 264367
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(c1cc(N)ccc1)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCNS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H21N3O4S/c1-13(2,3)20-12(17)15-7-8-16-21(18,19)11-6-4-5-10(14)9-11/h4-6,9,16H,7-8,14H2,1-3H3,(H,15,17)
• InChIKey: UJZQPLOFKPJIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-aminobenzenesulfonamido)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-aminobenzenesulfonamido)ethyl]carbamate
• Synonyms: tert-butyl N-{2-[(3-aminobenzene)sulfonamido]ethyl}carbamate

Database IDs

• MDL Number: MFCD14705598
• PubChem SID: 164320277
• PubChem CID: 47002190

CALCULATED PROPERTIES

• Acid pKa: 10.255796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.668862
• LogD (pH = 7.4): 0.668601
• Log P: 0.6691403
• Molar Refractivity: 80.6358 cm^3
• Polarizability: 31.6028 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%