2-bromo-N-[4-(2,3-dihydro-1H-indole-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 32243
• Molecular Formular: C16H15BrN2O3S
• Molecular Mass: 395.2709
• Monoisotopic Mass: 393.99867535
• SMILES: S(=O)(=O)(N1c2c(CC1)cccc2)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H15BrN2O3S/c17-11-16(20)18-13-5-7-14(8-6-13)23(21,22)19-10-9-12-3-1-2-4-15(12)19/h1-8H,9-11H2,(H,18,20)
• InChIKey: FRSCCJDUCSPOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(2,3-dihydro-1H-indole-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(2,3-dihydroindole-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)-phenyl]acetamide

Database IDs

• MDL Number: MFCD12026529
• PubChem SID: 160995550
• PubChem CID: 46736585

CALCULATED PROPERTIES

• Acid pKa: 12.868495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.685025
• LogD (pH = 7.4): 2.6850238
• Log P: 2.6850252
• Molar Refractivity: 93.6962 cm^3
• Polarizability: 35.765965 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false