3-amino-4-chloro-N-(2-methoxyethyl)benzene-1-sulfonamide

• ChemBase ID: 49526
• Molecular Formular: C9H13ClN2O3S
• Molecular Mass: 264.72912
• Monoisotopic Mass: 264.03354097
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H13ClN2O3S/c1-15-5-4-12-16(13,14)7-2-3-8(10)9(11)6-7/h2-3,6,12H,4-5,11H2,1H3
• InChIKey: RYSCIAMEWCLNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(2-methoxyethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(2-methoxyethyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(2-methoxyethyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD09900806
• PubChem SID: 162054289
• PubChem CID: 24270908

CALCULATED PROPERTIES

• Acid pKa: 9.69731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5310562
• LogD (pH = 7.4): 0.52916074
• Log P: 0.53109586
• Molar Refractivity: 63.6613 cm^3
• Polarizability: 24.946833 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false