4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C13H17N5O3S3 — CID 100707929

IUPAC4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)s1
InChIInChI=1S/C13H17N5O3S3/c1-17(2)24(20,21)18(3)10-7-5-9(6-8-10)11(19)14-12-15-16-13(22-4)23-12/h5-8H,1-4H3,(H,14,15,19)
InChIKeyKVDIRQWZLGMMNH-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.75
Rot. Bonds6

About 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100707929) has the molecular formula C13H17N5O3S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100707929
Molecular FormulaC13H17N5O3S3
Molecular Weight387.51 g/mol
Exact Mass387.05
IUPAC Name4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)s1
InChIInChI=1S/C13H17N5O3S3/c1-17(2)24(20,21)18(3)10-7-5-9(6-8-10)11(19)14-12-15-16-13(22-4)23-12/h5-8H,1-4H3,(H,14,15,19)
InChIKeyKVDIRQWZLGMMNH-UHFFFAOYSA-N
XLogP1.75
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.75
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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Related Compounds

4-fluoro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4639958
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
CID 7092391
4-[dimethylsulfamoyl(methyl)amino]-N-phenylbenzamide
CID 53283335
4-[dimethylsulfamoyl(methyl)amino]-N-(2-fluorophenyl)benzamide
CID 53283277
N-(4-chlorophenyl)-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 13322356
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100770222
4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4618563
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
4-[dimethylsulfamoyl(methyl)amino]-N-pentan-3-ylbenzamide
CID 53283300
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2130717

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100707929) is 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)s1.
What is the InChIKey of 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KVDIRQWZLGMMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S3/c1-17(2)24(20,21)18(3)10-7-5-9(6-8-10)11(19)14-12-15-16-13(22-4)23-12/h5-8H,1-4H3,(H,14,15,19).
What are the key properties of 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 387.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylsulfamoyl(methyl)amino]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100707929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).