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

• ChemBase ID: 261811
• Molecular Formular: C13H21ClN2O3S
• Molecular Mass: 320.83544
• Monoisotopic Mass: 320.09614122
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccc(cc1)C(=O)C)C.Cl
• InChI: InChI=1S/C13H20N2O3S.ClH/c1-11(16)12-5-7-13(8-6-12)19(17,18)14-9-4-10-15(2)3;/h5-8,14H,4,9-10H2,1-3H3;1H
• InChIKey: WZXVBHJCWQPYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912997
• PubChem SID: 164317721
• PubChem CID: 45791906

CALCULATED PROPERTIES

• Acid pKa: 9.958165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.882373
• LogD (pH = 7.4): -1.4481995
• Log P: 0.048358977
• Molar Refractivity: 76.3999 cm^3
• Polarizability: 30.080164 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%