N-{4-[bis(prop-2-en-1-yl)sulfamoyl]phenyl}-2-bromoacetamide

• ChemBase ID: 32253
• Molecular Formular: C14H17BrN2O3S
• Molecular Mass: 373.26538
• Monoisotopic Mass: 372.01432541
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CBr)cc1)N(CC=C)CC=C
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC=C)CC=C
• InChI: InChI=1S/C14H17BrN2O3S/c1-3-9-17(10-4-2)21(19,20)13-7-5-12(6-8-13)16-14(18)11-15/h3-8H,1-2,9-11H2,(H,16,18)
• InChIKey: FHJFEJCDNRKCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[bis(prop-2-en-1-yl)sulfamoyl]phenyl}-2-bromoacetamide
• IUPAC Traditional name: N-{4-[bis(prop-2-en-1-yl)sulfamoyl]phenyl}-2-bromoacetamide
• Synonyms: 2-Bromo-N-{4-[(diallylamino)sulfonyl]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026537
• PubChem SID: 160995560
• PubChem CID: 46736591

CALCULATED PROPERTIES

• Acid pKa: 12.877903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4496777
• LogD (pH = 7.4): 2.4496765
• Log P: 2.4496777
• Molar Refractivity: 88.9344 cm^3
• Polarizability: 33.797207 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false