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

• ChemBase ID: 5014
• Molecular Formular: C12H14N2O4S3
• Molecular Mass: 346.44556
• Monoisotopic Mass: 346.01156994
• SMILES: c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
• InChIKey: GUNRMHMEAWSZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
• IUPAC Traditional name: 2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
• Synonyms: THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)

Database IDs

• PubChem SID: 99443834; 160968446
• PubChem CID: 444607

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.16971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7584896
• LogD (pH = 7.4): 1.6990527
• Log P: 1.7593118
• Molar Refractivity: 80.3499 cm^3
• Polarizability: 32.9095 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.53
• LOG S: -3.65
• Solubility (Water): 7.75e-02 g/l

DETAILS

DrugBank - DB07363

Drug information: experimental