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

C20H22N4O3S3 — CID 100758496

IUPAC4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1
InChIInChI=1S/C20H22N4O3S3/c1-4-10-28-20-23-22-19(29-20)21-18(25)15-9-8-14(3)17(12-15)30(26,27)24-16-7-5-6-13(2)11-16/h5-9,11-12,24H,4,10H2,1-3H3,(H,21,22,25)
InChIKeyCEBIHZSHJBQTLR-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.71
Rot. Bonds8

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

4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100758496) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100758496
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC Name4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1
InChIInChI=1S/C20H22N4O3S3/c1-4-10-28-20-23-22-19(29-20)21-18(25)15-9-8-14(3)17(12-15)30(26,27)24-16-7-5-6-13(2)11-16/h5-9,11-12,24H,4,10H2,1-3H3,(H,21,22,25)
InChIKeyCEBIHZSHJBQTLR-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
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 29407190
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100710886
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(2,6-difluorophenyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3249145
ethane;4-methyl-N-(2-methylphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 142804944
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100543309

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100758496) is 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1.
What is the InChIKey of 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CEBIHZSHJBQTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-4-10-28-20-23-22-19(29-20)21-18(25)15-9-8-14(3)17(12-15)30(26,27)24-16-7-5-6-13(2)11-16/h5-9,11-12,24H,4,10H2,1-3H3,(H,21,22,25).
What are the key properties of 4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-methyl-3-[(3-methylphenyl)sulfamoyl]-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-[(3-methylphenyl)sulfamoyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100758496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).