3-amino-N-cyclopentyl-2,3-dihydro-1H-indene-5-sulfonamide

• ChemBase ID: 62891
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCC2N)NC1CCCC1
• Canonical SMILES: NC1CCc2c1cc(cc2)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C14H20N2O2S/c15-14-8-6-10-5-7-12(9-13(10)14)19(17,18)16-11-3-1-2-4-11/h5,7,9,11,14,16H,1-4,6,8,15H2
• InChIKey: ZPIPJWXLRUZXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopentyl-2,3-dihydro-1H-indene-5-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopentyl-2,3-dihydro-1H-indene-5-sulfonamide
• Synonyms: 3-Amino-indan-5-sulfonic acid cyclopentylamide

Database IDs

• MDL Number: MFCD21606150
• PubChem SID: 162028630
• PubChem CID: 66509223

CALCULATED PROPERTIES

• Acid pKa: 10.346892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1086576
• LogD (pH = 7.4): 0.10545086
• Log P: 1.6244283
• Molar Refractivity: 75.58 cm^3
• Polarizability: 30.319138 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false