N,2,5-trimethylbenzene-1-sulfonamide

• ChemBase ID: 250954
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C9H13NO2S/c1-7-4-5-8(2)9(6-7)13(11,12)10-3/h4-6,10H,1-3H3
• InChIKey: UGJYHTWLUYDADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,5-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N,2,5-trimethylbenzenesulfonamide
• Synonyms: N,2,5-trimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD04633476
• PubChem SID: 164306864
• PubChem CID: 233106

CALCULATED PROPERTIES

• Acid pKa: 10.430117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.829791
• LogD (pH = 7.4): 1.8294367
• Log P: 1.8297955
• Molar Refractivity: 53.195 cm^3
• Polarizability: 20.97739 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%