2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide

• ChemBase ID: 3196
• Molecular Formular: C12H14N2O5S3
• Molecular Mass: 362.44496
• Monoisotopic Mass: 362.00648456
• SMILES: c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
• InChIKey: LRRAIRJIZOLGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
• IUPAC Traditional name: 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
• Synonyms: AL5927

Database IDs

• PubChem SID: 160966640; 46508898
• PubChem CID: 4316

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.16559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0873891
• LogD (pH = 7.4): 1.0274047
• Log P: 1.0882192
• Molar Refractivity: 81.7719 cm^3
• Polarizability: 33.7132 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.55
• LOG S: -3.48
• Solubility (Water): 1.19e-01 g/l

DETAILS

DrugBank - DB03526

Drug information: experimental