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

• ChemBase ID: 62224
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCC2N)N.Cl
• Canonical SMILES: NC1CCc2c1cc(cc2)S(=O)(=O)N.Cl
• InChI: InChI=1S/C9H12N2O2S.ClH/c10-9-4-2-6-1-3-7(5-8(6)9)14(11,12)13;/h1,3,5,9H,2,4,10H2,(H2,11,12,13);1H
• InChIKey: SBLVWRXTGDRVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605852
• PubChem SID: 162027963
• PubChem CID: 71298596

CALCULATED PROPERTIES

• Acid pKa: 10.405056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6875763
• LogD (pH = 7.4): -1.4754012
• Log P: 0.06186765
• Molar Refractivity: 54.2701 cm^3
• Polarizability: 21.854382 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false