5-{[(1-methyl-1H-pyrazol-4-yl)formamido]methyl}thiophene-2-sulfonyl chloride

• ChemBase ID: 285812
• Molecular Formular: C10H10ClN3O3S2
• Molecular Mass: 319.7877
• Monoisotopic Mass: 318.98521088
• SMILES: S(=O)(=O)(c1sc(cc1)CNC(=O)c1cn(nc1)C)Cl
• Canonical SMILES: Cn1ncc(c1)C(=O)NCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClN3O3S2/c1-14-6-7(4-13-14)10(15)12-5-8-2-3-9(18-8)19(11,16)17/h2-4,6H,5H2,1H3,(H,12,15)
• InChIKey: PWEZIPVMFMVRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1-methyl-1H-pyrazol-4-yl)formamido]methyl}thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-{[(1-methylpyrazol-4-yl)formamido]methyl}thiophene-2-sulfonyl chloride
• Synonyms: 5-{[(1-methyl-1H-pyrazol-4-yl)formamido]methyl}thiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD12545024
• PubChem SID: 180671343
• PubChem CID: 43362976

CALCULATED PROPERTIES

• Acid pKa: 13.175466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2250618
• LogD (pH = 7.4): 1.2250749
• Log P: 1.2250757
• Molar Refractivity: 83.7931 cm^3
• Polarizability: 28.133385 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.958

Product Information

• Purity: 95%