2,3-dihydro-1H-indene-5-sulfonamide

• ChemBase ID: 5792
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1c(ccc2c1CCC2)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)
• InChIKey: XVQJTFMKKZBBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-5-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1H-indene-5-sulfonamide; indane-5-sulfonamide
• Synonyms: indane-5-sulfonamide; 2,3-dihydro-1H-indene-5-sulfonamide

Database IDs

• MDL Number: MFCD00021245
• PubChem SID: 160969219; 99444636
• PubChem CID: 96876

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.45731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5869579
• LogD (pH = 7.4): 1.5866251
• Log P: 1.5869621
• Molar Refractivity: 51.0971 cm^3
• Polarizability: 20.254057 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -2.41
• Solubility (Water): 7.70e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08165

Drug information: experimental