2-bromo-N-pentylbenzene-1-sulfonamide

• ChemBase ID: 75642
• Molecular Formular: C11H16BrNO2S
• Molecular Mass: 306.21924
• Monoisotopic Mass: 305.00851176
• SMILES: Brc1c(cccc1)S(=O)(=O)NCCCCC
• Canonical SMILES: CCCCCNS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C11H16BrNO2S/c1-2-3-6-9-13-16(14,15)11-8-5-4-7-10(11)12/h4-5,7-8,13H,2-3,6,9H2,1H3
• InChIKey: FQFQJMKWUBSIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-pentylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-pentylbenzenesulfonamide
• Synonyms: 2-Bromo-N-pentylbenzenesulphonamide

Database IDs

• MDL Number: MFCD09800967
• PubChem SID: 162040560
• PubChem CID: 3689994

CALCULATED PROPERTIES

• Polarizability: 27.63198 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.149648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3400867
• LogD (pH = 7.4): 3.3333921
• Log P: 3.340173
• Molar Refractivity: 69.21 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant