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

• ChemBase ID: 62886
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1cc2c(CC(C2)N)cc1)N
• Canonical SMILES: NC1Cc2c(C1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H12N2O2S/c10-8-3-6-1-2-9(14(11,12)13)5-7(6)4-8/h1-2,5,8H,3-4,10H2,(H2,11,12,13)
• InChIKey: FVWXUWAWIYLUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381512
• PubChem SID: 162028625
• PubChem CID: 20347846

CALCULATED PROPERTIES

• Acid pKa: 10.540741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9179735
• LogD (pH = 7.4): -2.2350552
• Log P: -0.25313702
• Molar Refractivity: 54.4241 cm^3
• Polarizability: 21.781622 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