N-(4-amino-3-chlorophenyl)methanesulfonamide

• ChemBase ID: 269480
• Molecular Formular: C7H9ClN2O2S
• Molecular Mass: 220.67656
• Monoisotopic Mass: 220.00732622
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)N)Cl)C
• Canonical SMILES: Nc1ccc(cc1Cl)NS(=O)(=O)C
• InChI: InChI=1S/C7H9ClN2O2S/c1-13(11,12)10-5-2-3-7(9)6(8)4-5/h2-4,10H,9H2,1H3
• InChIKey: DQKHDQYJIUEXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-3-chlorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-amino-3-chlorophenyl)methanesulfonamide
• Synonyms: N-(4-amino-3-chlorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12086095
• PubChem SID: 164325390
• PubChem CID: 12254688

CALCULATED PROPERTIES

• Acid pKa: 11.331585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12058985
• LogD (pH = 7.4): 0.1214471
• Log P: 0.12150372
• Molar Refractivity: 52.2464 cm^3
• Polarizability: 20.576773 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%