2-nitro-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 87213
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: [N+](=O)(c1ccccc1S(=O)(=O)NC(C)C)[O-]
• Canonical SMILES: CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O4S/c1-7(2)10-16(14,15)9-6-4-3-5-8(9)11(12)13/h3-7,10H,1-2H3
• InChIKey: AGNODYCWEZDMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-isopropyl-2-nitrobenzenesulfonamide
• Synonyms: N-Isopropyl-2-nitrobenzenesulphonamide

Database IDs

• CAS Number: 23530-42-9
• MDL Number: MFCD00514604
• PubChem SID: 162074329
• PubChem CID: 4154456

CALCULATED PROPERTIES

• Acid pKa: 8.622455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5160297
• LogD (pH = 7.4): 1.4940056
• Log P: 1.5163199
• Molar Refractivity: 59.6047 cm^3
• Polarizability: 23.094725 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true