ethyl N-[4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)benzenesulfonyl]carbamate

• ChemBase ID: 168434
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: N(CCc1ccc(cc1)S(=O)(=O)NC(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O6S/c1-5-23-15(20)18-25(21,22)13-8-6-12(7-9-13)10-11-17-14(19)24-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: FZQVWVXTZXYWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)benzenesulfonyl]carbamate
• IUPAC Traditional name: ethyl N-(4-{2-[(tert-butoxycarbonyl)amino]ethyl}benzenesulfonyl)carbamate
• Synonyms: Ethyl 4-(2-N-Boc-2-aminoethyl)benzenesulfonamide Carbamate

Database IDs

• PubChem SID: 162262566
• PubChem CID: 71316544

CALCULATED PROPERTIES

• Acid pKa: 2.94698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5168828
• LogD (pH = 7.4): 1.5076854
• Log P: 2.450511
• Molar Refractivity: 92.2554 cm^3
• Polarizability: 36.784924 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator