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

• ChemBase ID: 62888
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cc2c(CC(C2)N)cc1)NC.Cl
• Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)CC(C2)N.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c1-12-15(13,14)10-3-2-7-4-9(11)5-8(7)6-10;/h2-3,6,9,12H,4-5,11H2,1H3;1H
• InChIKey: WOTJAHYCTIOBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606148
• PubChem SID: 162028627
• PubChem CID: 71298882

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.009241
• Log P: -0.03852834
• Molar Refractivity: 59.3208 cm^3
• Polarizability: 23.616854 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.509776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6941643

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false