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

• ChemBase ID: 259014
• Molecular Formular: C11H21Cl2N3O2S
• Molecular Mass: 330.27434
• Monoisotopic Mass: 329.07315329
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccc(cc1)N)C.Cl.Cl
• InChI: InChI=1S/C11H19N3O2S.2ClH/c1-14(2)9-3-8-13-17(15,16)11-6-4-10(12)5-7-11;;/h4-7,13H,3,8-9,12H2,1-2H3;2*1H
• InChIKey: RZHNAMMUMMMRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857913
• PubChem SID: 164314924
• PubChem CID: 43810823

CALCULATED PROPERTIES

• Acid pKa: 10.947542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.270927
• LogD (pH = 7.4): -1.8384056
• Log P: -0.067105666
• Molar Refractivity: 70.6975 cm^3
• Polarizability: 27.480581 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%