4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H16N4O3S3 — CID 2221442

IUPAC4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1
InChIInChI=1S/C13H16N4O3S3/c1-4-21-13-16-15-12(22-13)14-11(18)9-5-7-10(8-6-9)23(19,20)17(2)3/h5-8H,4H2,1-3H3,(H,14,15,18)
InChIKeyUBGUNRVVANAIBY-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.15
Rot. Bonds6

About 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2221442) has the molecular formula C13H16N4O3S3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2221442
Molecular FormulaC13H16N4O3S3
Molecular Weight372.50 g/mol
Exact Mass372.04
IUPAC Name4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1
InChIInChI=1S/C13H16N4O3S3/c1-4-21-13-16-15-12(22-13)14-11(18)9-5-7-10(8-6-9)23(19,20)17(2)3/h5-8H,4H2,1-3H3,(H,14,15,18)
InChIKeyUBGUNRVVANAIBY-UHFFFAOYSA-N
XLogP2.15
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2221442) is 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is UBGUNRVVANAIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S3/c1-4-21-13-16-15-12(22-13)14-11(18)9-5-7-10(8-6-9)23(19,20)17(2)3/h5-8H,4H2,1-3H3,(H,14,15,18).
What are the key properties of 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 372.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2221442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).