2-bromo-N-(3-methoxypropyl)benzene-1-sulfonamide

• ChemBase ID: 75648
• Molecular Formular: C10H14BrNO3S
• Molecular Mass: 308.19206
• Monoisotopic Mass: 306.98777631
• SMILES: Brc1c(cccc1)S(=O)(=O)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C10H14BrNO3S/c1-15-8-4-7-12-16(13,14)10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
• InChIKey: INMIIMPWVZAGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-methoxypropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(3-methoxypropyl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(3-methoxypropyl)benzenesulphonamide

Database IDs

• CAS Number: 848906-56-9
• MDL Number: MFCD07710755
• PubChem SID: 162040566
• PubChem CID: 4825017

CALCULATED PROPERTIES

• Acid pKa: 9.149383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5846033
• LogD (pH = 7.4): 1.5779047
• Log P: 1.5846895
• Molar Refractivity: 66.6443 cm^3
• Polarizability: 26.578272 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant