2-amino-N-[3-(methylsulfamoyl)phenyl]propanamide hydrochloride

• ChemBase ID: 268877
• Molecular Formular: C10H16ClN3O3S
• Molecular Mass: 293.77034
• Monoisotopic Mass: 293.06009007
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(N)C)ccc1)NC.Cl
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)C(N)C.Cl
• InChI: InChI=1S/C10H15N3O3S.ClH/c1-7(11)10(14)13-8-4-3-5-9(6-8)17(15,16)12-2;/h3-7,12H,11H2,1-2H3,(H,13,14);1H
• InChIKey: WOSXPXPBCLKEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(methylsulfamoyl)phenyl]propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[3-(methylsulfamoyl)phenyl]propanamide hydrochloride
• Synonyms: 2-amino-N-[3-(methylsulfamoyl)phenyl]propanamide hydrochloride

Database IDs

• MDL Number: MFCD17976982
• PubChem SID: 164324787
• PubChem CID: 50988535

CALCULATED PROPERTIES

• Acid pKa: 10.047501
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8678622
• LogD (pH = 7.4): -1.1997659
• Log P: -0.41510364
• Molar Refractivity: 65.8292 cm^3
• Polarizability: 25.737122 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%