N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 366812
• Molecular Formular: C11H13N5O3S2
• Molecular Mass: 327.38262
• Monoisotopic Mass: 327.0459813
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2sc(nn2)N)cc1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H13N5O3S2/c12-11-16-15-9(20-11)5-6-14-10(17)7-1-3-8(4-2-7)21(13,18)19/h1-4H,5-6H2,(H2,12,16)(H,14,17)(H2,13,18,19)
• InChIKey: MPBMAAHXFHORHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950934
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.68140215
• LogD (pH = 7.4): -0.6824651
• Log P: -0.6813846
• Molar Refractivity: 80.3349 cm^3
• Polarizability: 29.95571 Å^3
• Polar Surface Area: 141.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.59
• LOG S: -2.39
• Polar Surface Area: 141.06 Å^2
• Rotatable Bonds: 5