3-amino-4-chloro-N-[2-(dimethylamino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 49604
• Molecular Formular: C10H16ClN3O2S
• Molecular Mass: 277.77094
• Monoisotopic Mass: 277.06517545
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCN(C)C
• Canonical SMILES: CN(CCNS(=O)(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C10H16ClN3O2S/c1-14(2)6-5-13-17(15,16)8-3-4-9(11)10(12)7-8/h3-4,7,13H,5-6,12H2,1-2H3
• InChIKey: SVLHMPVFGBITJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11125124
• PubChem SID: 162054367
• PubChem CID: 29789788

CALCULATED PROPERTIES

• Acid pKa: 9.70337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3967813
• LogD (pH = 7.4): 0.23955785
• Log P: 0.59671587
• Molar Refractivity: 70.6369 cm^3
• Polarizability: 27.562695 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false