3-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}-N-propylbenzamide

• ChemBase ID: 844241
• Molecular Formular: C14H19N5O3S2
• Molecular Mass: 369.46236
• Monoisotopic Mass: 369.09293149
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCC)ccc1)NCCc1sc(nn1)N
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H19N5O3S2/c1-2-7-16-13(20)10-4-3-5-11(9-10)24(21,22)17-8-6-12-18-19-14(15)23-12/h3-5,9,17H,2,6-8H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: PBSMOWHYRHWLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}-N-propylbenzamide
• IUPAC Traditional name: 3-{[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]sulfamoyl}-N-propylbenzamide
• Synonyms: 3-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}sulfonyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882962
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4216019
• LogD (pH = 7.4): 0.42035863
• Log P: 0.4216218
• Molar Refractivity: 94.5042 cm^3
• Polarizability: 35.41862 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.01
• LOG S: -2.76
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 7