4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide

C13H16N4O3S2 — CID 11588141

IUPAC4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-13(2,3)9-6-4-8(5-7-9)10(18)15-11-16-17-12(21-11)22(14,19)20/h4-7H,1-3H3,(H2,14,19,20)(H,15,16,18)
InChIKeyXEKJJHXPOFNLDM-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.74
Rot. Bonds3

About 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide

4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 11588141) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID11588141
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C13H16N4O3S2/c1-13(2,3)9-6-4-8(5-7-9)10(18)15-11-16-17-12(21-11)22(14,19)20/h4-7H,1-3H3,(H2,14,19,20)(H,15,16,18)
InChIKeyXEKJJHXPOFNLDM-UHFFFAOYSA-N
XLogP1.74
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide (CID 11588141) is 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is XEKJJHXPOFNLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-13(2,3)9-6-4-8(5-7-9)10(18)15-11-16-17-12(21-11)22(14,19)20/h4-7H,1-3H3,(H2,14,19,20)(H,15,16,18).
What are the key properties of 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide?
4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 340.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 11588141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).