4-chloro-3-nitro-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 236009
• Molecular Formular: C9H11ClN2O4S
• Molecular Mass: 278.71264
• Monoisotopic Mass: 278.01280552
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C9H11ClN2O4S/c1-6(2)11-17(15,16)7-3-4-8(10)9(5-7)12(13)14/h3-6,11H,1-2H3
• InChIKey: KFKCKBPFUJOIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-isopropyl-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-isopropyl-3-nitrobenzenesulfonamide

Database IDs

• CAS Number: 96-59-3
• MDL Number: MFCD06342767
• PubChem SID: 164291919
• PubChem CID: 66780

CALCULATED PROPERTIES

• Acid pKa: 9.184559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.120285
• LogD (pH = 7.4): 2.1141028
• Log P: 2.1203644
• Molar Refractivity: 64.4095 cm^3
• Polarizability: 25.081556 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%