S-(4-aminophenyl)-2-hydroxy-N-methylethane-1-sulfonamido

• ChemBase ID: 57661
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(N(CCO)C)c1ccc(N)cc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C9H14N2O3S/c1-11(6-7-12)15(13,14)9-4-2-8(10)3-5-9/h2-5,12H,6-7,10H2,1H3
• InChIKey: IFBDYRCQPHERQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-aminophenyl)-2-hydroxy-N-methylethane-1-sulfonamido
• IUPAC Traditional name: S-(4-aminophenyl)-2-hydroxy-N-methylethanesulfonamido
• Synonyms: 4-Amino-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD00978437
• PubChem SID: 162062424
• PubChem CID: 756041

CALCULATED PROPERTIES

• Acid pKa: 15.542988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49269107
• LogD (pH = 7.4): -0.49240294
• Log P: -0.49239925
• Molar Refractivity: 59.002 cm^3
• Polarizability: 22.933989 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false