5-(4-carbamoylbenzamido)-2-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 798024
• Molecular Formular: C16H15ClN2O5S
• Molecular Mass: 382.8187
• Monoisotopic Mass: 382.03902027
• SMILES: c1(c(ccc(c1)NC(=O)c1ccc(cc1)C(=O)N)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H15ClN2O5S/c1-2-24-13-8-7-12(9-14(13)25(17,22)23)19-16(21)11-5-3-10(4-6-11)15(18)20/h3-9H,2H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: QIPXCLIFSIEDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-carbamoylbenzamido)-2-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(4-carbamoylbenzamido)-2-ethoxybenzenesulfonyl chloride
• Synonyms: 5-(4-Carbamoyl-benzoylamino)-2-ethoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 680618-05-7

CALCULATED PROPERTIES

• Acid pKa: 11.654686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.06121
• LogD (pH = 7.4): 2.061188
• Log P: 2.0612106
• Molar Refractivity: 96.0759 cm^3
• Polarizability: 36.276703 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%