3-amino-4-chloro-N-(3-methoxypropyl)benzene-1-sulfonamide

• ChemBase ID: 49656
• Molecular Formular: C10H15ClN2O3S
• Molecular Mass: 278.7557
• Monoisotopic Mass: 278.04919103
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H15ClN2O3S/c1-16-6-2-5-13-17(14,15)8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6,12H2,1H3
• InChIKey: BPIZMXOGDAPBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11206522
• PubChem SID: 162054419
• PubChem CID: 43153266

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.59101695
• LogD (pH = 7.4): 0.58915114
• Log P: 0.59105563
• Molar Refractivity: 68.5267 cm^3
• Polarizability: 26.770739 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.704267
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false