3-amino-N-(1,1-dioxo-1λ6-thiolan-3-yl)benzamide

• ChemBase ID: 124173
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(N)ccc2)CC1
• Canonical SMILES: Nc1cccc(c1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7,12H2,(H,13,14)
• InChIKey: MBQOEEBIICFDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)benzamide
• IUPAC Traditional name: 3-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)benzamide
• Synonyms: 3-amino-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide

Database IDs

• PubChem SID: 162218526
• PubChem CID: 20120387

CALCULATED PROPERTIES

• Acid pKa: 15.218891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0028896
• LogD (pH = 7.4): -1.0013005
• Log P: -1.0012802
• Molar Refractivity: 65.2845 cm^3
• Polarizability: 25.169022 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true