4-amino-N-(1,1-dioxo-1λ6-thiolan-3-yl)benzene-1-sulfonamide

• ChemBase ID: 249324
• Molecular Formular: C10H14N2O4S2
• Molecular Mass: 290.35916
• Monoisotopic Mass: 290.03949894
• SMILES: S(=O)(=O)(NC1CS(=O)(=O)CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H14N2O4S2/c11-8-1-3-10(4-2-8)18(15,16)12-9-5-6-17(13,14)7-9/h1-4,9,12H,5-7,11H2
• InChIKey: OOBJVZQUYGGPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(1,1-dioxo-1λ^6-thiolan-3-yl)benzenesulfonamide
• Synonyms: 4-amino-N-(1,1-dioxidotetrahydrothien-3-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD06655707
• PubChem SID: 164305234
• PubChem CID: 4962280

CALCULATED PROPERTIES

• Acid pKa: 10.923448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2461275
• LogD (pH = 7.4): -1.2460079
• Log P: -1.2458897
• Molar Refractivity: 68.364 cm^3
• Polarizability: 27.666016 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.141

Product Information

• Purity: 95%