4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C20H22N4O3S3 — CID 100719432

IUPAC4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)s1
InChIInChI=1S/C20H22N4O3S3/c1-4-11-28-20-23-22-19(29-20)21-18(25)15-8-7-14(3)17(12-15)24-30(26,27)16-9-5-13(2)6-10-16/h5-10,12,24H,4,11H2,1-3H3,(H,21,22,25)
InChIKeyVWPGAXDQLOIZKQ-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.71
Rot. Bonds8

About 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100719432) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100719432
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC Name4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)s1
InChIInChI=1S/C20H22N4O3S3/c1-4-11-28-20-23-22-19(29-20)21-18(25)15-8-7-14(3)17(12-15)24-30(26,27)16-9-5-13(2)6-10-16/h5-10,12,24H,4,11H2,1-3H3,(H,21,22,25)
InChIKeyVWPGAXDQLOIZKQ-UHFFFAOYSA-N
XLogP4.71
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
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

3-[(3,5-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100533668
4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100758496
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 29407190
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309
methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100531277
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
N,4-dimethyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062594
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100574277
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 23969400
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100719432) is 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)s1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is VWPGAXDQLOIZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-4-11-28-20-23-22-19(29-20)21-18(25)15-8-7-14(3)17(12-15)24-30(26,27)16-9-5-13(2)6-10-16/h5-10,12,24H,4,11H2,1-3H3,(H,21,22,25).
What are the key properties of 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 462.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100719432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).