N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 57898
• Molecular Formular: C10H11FN4O2S2
• Molecular Mass: 302.3483432
• Monoisotopic Mass: 302.03074583
• SMILES: S(=O)(=O)(c1ccc(cc1)F)NCCc1sc(nn1)N
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C10H11FN4O2S2/c11-7-1-3-8(4-2-7)19(16,17)13-6-5-9-14-15-10(12)18-9/h1-4,13H,5-6H2,(H2,12,15)
• InChIKey: FYTCPTRMIRDIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-fluorobenzenesulfonamide
• Synonyms: N-[2-(5-Amino-1,3,4-thiadiazol-2-yl)ethyl]-4-fluorobenzenesulfonamide

Database IDs

• MDL Number: MFCD13248742
• PubChem SID: 162062661
• PubChem CID: 46785998

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.61065197
• LogD (pH = 7.4): 0.6089959
• Log P: 0.610677
• Molar Refractivity: 71.4729 cm^3
• Polarizability: 26.816025 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.75856
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false