N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide

• ChemBase ID: 2266
• Molecular Formular: C13H21N3O5S
• Molecular Mass: 331.38794
• Monoisotopic Mass: 331.12019179
• SMILES: NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)
• InChIKey: QGGYVKRXFQLYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-4-sulfamoylbenzamide
• Synonyms: Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide

Database IDs

• PubChem SID: 160965719; 46505568
• PubChem CID: 2144

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.068703
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.218496
• LogD (pH = 7.4): -3.229759
• Log P: -1.6027771
• Molar Refractivity: 82.2278 cm^3
• Polarizability: 32.498074 Å^3
• Polar Surface Area: 133.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: -2.46
• Solubility (Water): 1.15e+00 g/l

DETAILS

DrugBank - DB02535

Drug information: experimental