3-chloro-N-[3-(dimethylsulfamoyl)-4-methylphenyl]propanamide

• ChemBase ID: 233058
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCCl)ccc1C)N(C)C
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C12H17ClN2O3S/c1-9-4-5-10(14-12(16)6-7-13)8-11(9)19(17,18)15(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,16)
• InChIKey: ZZXCPZBTWOFAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[3-(dimethylsulfamoyl)-4-methylphenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[3-(dimethylsulfamoyl)-4-methylphenyl]propanamide
• Synonyms: 3-chloro-N-{3-[(dimethylamino)sulfonyl]-4-methylphenyl}propanamide

Database IDs

• MDL Number: MFCD06654983
• PubChem SID: 164288968
• PubChem CID: 3431661

CALCULATED PROPERTIES

• Acid pKa: 13.887724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.552117
• LogD (pH = 7.4): 1.5521169
• Log P: 1.552117
• Molar Refractivity: 77.3661 cm^3
• Polarizability: 29.672426 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.907

Product Information

• Purity: 95%