N-(3-aminophenyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 124174
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: S1(=O)(=O)CC(C(=O)Nc2cc(N)ccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)Nc1cccc(c1)N
• InChI: InChI=1S/C11H14N2O3S/c12-9-2-1-3-10(6-9)13-11(14)8-4-5-17(15,16)7-8/h1-3,6,8H,4-5,7,12H2,(H,13,14)
• InChIKey: CTUKFPZCKPIVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-(3-aminophenyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

Database IDs

• PubChem SID: 162218527
• PubChem CID: 43840245

CALCULATED PROPERTIES

• Acid pKa: 13.907539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6151165
• LogD (pH = 7.4): -0.60687417
• Log P: -0.60676795
• Molar Refractivity: 66.9716 cm^3
• Polarizability: 25.36653 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true