4-chloro-N-(1-methoxypropan-2-yl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 235996
• Molecular Formular: C10H13ClN2O5S
• Molecular Mass: 308.73862
• Monoisotopic Mass: 308.02337021
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NC(COC)C
• Canonical SMILES: COCC(NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C10H13ClN2O5S/c1-7(6-18-2)12-19(16,17)8-3-4-9(11)10(5-8)13(14)15/h3-5,7,12H,6H2,1-2H3
• InChIKey: LGIDJQYRGNVMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(1-methoxypropan-2-yl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(1-methoxypropan-2-yl)-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-(2-methoxy-1-methylethyl)-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD05271001
• PubChem SID: 164291906
• PubChem CID: 3412800

CALCULATED PROPERTIES

• Acid pKa: 9.176435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7165
• LogD (pH = 7.4): 1.7102022
• Log P: 1.716581
• Molar Refractivity: 70.7044 cm^3
• Polarizability: 27.657166 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%