2-chloro-N-methoxy-N-methyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 284326
• Molecular Formular: C8H9ClN2O5S
• Molecular Mass: 280.68546
• Monoisotopic Mass: 279.99207008
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)N(OC)C
• Canonical SMILES: CON(S(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9ClN2O5S/c1-10(16-2)17(14,15)8-5-6(11(12)13)3-4-7(8)9/h3-5H,1-2H3
• InChIKey: VDVXKTCKGCBARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methoxy-N-methyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-methoxy-N-methyl-5-nitrobenzenesulfonamide
• Synonyms: 2-chloro-N-methoxy-N-methyl-5-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD13207237
• PubChem SID: 180669857
• PubChem CID: 54595953

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7217605
• LogD (pH = 7.4): 1.7217605
• Log P: 1.7217605
• Molar Refractivity: 61.489 cm^3
• Polarizability: 24.030777 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%