3-bromo-5-methyl-N-propylbenzene-1-sulfonamide

• ChemBase ID: 291016
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1cc(C)cc(c1)Br
• InChI: InChI=1S/C10H14BrNO2S/c1-3-4-12-15(13,14)10-6-8(2)5-9(11)7-10/h5-7,12H,3-4H2,1-2H3
• InChIKey: KNYBNTAZSNRLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-5-methyl-N-propylbenzenesulfonamide
• Synonyms: 3-Bromo-5-methyl-N-propylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-89-4
• PubChem SID: 180676547
• PubChem CID: 46738692

CALCULATED PROPERTIES

• Acid pKa: 9.558437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9644234
• LogD (pH = 7.4): 2.9617958
• Log P: 2.964457
• Molar Refractivity: 65.0492 cm^3
• Polarizability: 25.739443 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%