2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide

• ChemBase ID: 2695
• Molecular Formular: C9H10N2O4S4
• Molecular Mass: 338.4467
• Monoisotopic Mass: 337.95234081
• SMILES: c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1cccs1
• Canonical SMILES: O=S(=O)(c1ccc(s1)S(=O)(=O)N)NCc1cccs1
• InChI: InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
• InChIKey: STOTVDLYLKWVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide
• IUPAC Traditional name: 2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide
• Synonyms: N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide

Database IDs

• PubChem SID: 46504557; 160966144
• PubChem CID: 4293

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.040616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.157665
• LogD (pH = 7.4): 1.0781608
• Log P: 1.1587718
• Molar Refractivity: 72.1986 cm^3
• Polarizability: 29.940567 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: -2.86
• Solubility (Water): 4.63e-01 g/l

DETAILS

DrugBank - DB02986

Drug information: experimental