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

• ChemBase ID: 62889
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCC2N)NC.Cl
• Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)C(N)CC2.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c1-12-15(13,14)8-4-2-7-3-5-10(11)9(7)6-8;/h2,4,6,10,12H,3,5,11H2,1H3;1H
• InChIKey: OECCVDKGTLPSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16621930
• PubChem SID: 162028628
• PubChem CID: 71298883

CALCULATED PROPERTIES

• Acid pKa: 10.366003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.463513
• LogD (pH = 7.4): -1.2499474
• Log P: 0.27511856
• Molar Refractivity: 59.1668 cm^3
• Polarizability: 23.690042 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false