3-amino-4-chloro-N-[3-(dimethylamino)propyl]benzene-1-sulfonamide hydrochloride

• ChemBase ID: 49786
• Molecular Formular: C11H19Cl2N3O2S
• Molecular Mass: 328.25846
• Monoisotopic Mass: 327.05750322
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccc(c(c1)N)Cl)C.Cl
• InChI: InChI=1S/C11H18ClN3O2S.ClH/c1-15(2)7-3-6-14-18(16,17)9-4-5-10(12)11(13)8-9;/h4-5,8,14H,3,6-7,13H2,1-2H3;1H
• InChIKey: FOQDKLOYCCETGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562683
• PubChem SID: 162054549
• PubChem CID: 53409669

CALCULATED PROPERTIES

• Acid pKa: 9.847893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.664186
• LogD (pH = 7.4): -1.2291554
• Log P: 0.19913019
• Molar Refractivity: 75.5023 cm^3
• Polarizability: 29.393688 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false