5-amino-2-chloro-N-methoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 283959
• Molecular Formular: C8H11ClN2O3S
• Molecular Mass: 250.70254
• Monoisotopic Mass: 250.0178909
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N(OC)C
• Canonical SMILES: CON(S(=O)(=O)c1cc(N)ccc1Cl)C
• InChI: InChI=1S/C8H11ClN2O3S/c1-11(14-2)15(12,13)8-5-6(10)3-4-7(8)9/h3-5H,10H2,1-2H3
• InChIKey: IGYDJPZHCSMTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-methoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N-methoxy-N-methylbenzenesulfonamide
• Synonyms: 5-amino-2-chloro-N-methoxy-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12095410
• PubChem SID: 180669490
• PubChem CID: 43627482

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95275587
• LogD (pH = 7.4): 0.95284915
• Log P: 0.95285034
• Molar Refractivity: 58.8647 cm^3
• Polarizability: 23.133234 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%