3-bromo-4-methyl-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 810445
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: c1(cc(c(cc1)C)Br)S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)Br)C)C
• InChI: InChI=1S/C10H14BrNO2S/c1-7(2)12-15(13,14)9-5-4-8(3)10(11)6-9/h4-7,12H,1-3H3
• InChIKey: IULLSDDLCCOZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-isopropyl-4-methylbenzenesulfonamide
• Synonyms: N-ISOPROPYL 3-BROMO-4-METHYLBENZENESULFONAMIDE

Database IDs

• CAS Number: 850429-66-2

CALCULATED PROPERTIES

• Acid pKa: 9.750851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.858488
• LogD (pH = 7.4): 2.8567986
• Log P: 2.8585095
• Molar Refractivity: 64.944 cm^3
• Polarizability: 25.740643 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%