S-(3-amino-4-chlorophenyl)-N-ethyl-2-hydroxyethane-1-sulfonamido

• ChemBase ID: 49156
• Molecular Formular: C10H15ClN2O3S
• Molecular Mass: 278.7557
• Monoisotopic Mass: 278.04919103
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(CCO)CC
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(c(c1)N)Cl)CC
• InChI: InChI=1S/C10H15ClN2O3S/c1-2-13(5-6-14)17(15,16)8-3-4-9(11)10(12)7-8/h3-4,7,14H,2,5-6,12H2,1H3
• InChIKey: BLSJPEOWHQMLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(3-amino-4-chlorophenyl)-N-ethyl-2-hydroxyethane-1-sulfonamido
• IUPAC Traditional name: S-(3-amino-4-chlorophenyl)-N-ethyl-2-hydroxyethanesulfonamido
• Synonyms: 3-Amino-4-chloro-N-ethyl-N-(2-hydroxyethyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD12890902
• PubChem SID: 162053919
• PubChem CID: 53409670

CALCULATED PROPERTIES

• Acid pKa: 15.542407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46843714
• LogD (pH = 7.4): 0.46845317
• Log P: 0.46845338
• Molar Refractivity: 68.5554 cm^3
• Polarizability: 26.702154 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false