3-amino-4-chloro-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 11077
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1ccc(c(c1)N)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Cl)CC
• InChI: InChI=1S/C10H15ClN2O2S/c1-3-13(4-2)16(14,15)8-5-6-9(11)10(12)7-8/h5-7H,3-4,12H2,1-2H3
• InChIKey: ATLJZSHHIYIYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N,N-diethyl-benzenesulfonamide

Database IDs

• CAS Number: 71794-12-2
• MDL Number: MFCD02708216
• PubChem SID: 160974384
• PubChem CID: 3124562

CALCULATED PROPERTIES

• Acid pKa: 19.074354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5153464
• LogD (pH = 7.4): 1.5153631
• Log P: 1.5153633
• Molar Refractivity: 67.0117 cm^3
• Polarizability: 26.033157 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.479

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%