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

C19H20N4O3S3 — CID 29407190

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1
InChIInChI=1S/C19H20N4O3S3/c1-4-27-19-22-21-18(28-19)20-17(24)14-8-7-13(3)16(11-14)29(25,26)23-15-9-5-12(2)6-10-15/h5-11,23H,4H2,1-3H3,(H,20,21,24)
InChIKeyUXPNGRYWCIWNAH-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.32
Rot. Bonds7

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide (PubChem CID 29407190) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
PubChem CID29407190
Molecular FormulaC19H20N4O3S3
Molecular Weight448.60 g/mol
Exact Mass448.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1
InChIInChI=1S/C19H20N4O3S3/c1-4-27-19-22-21-18(28-19)20-17(24)14-8-7-13(3)16(11-14)29(25,26)23-15-9-5-12(2)6-10-15/h5-11,23H,4H2,1-3H3,(H,20,21,24)
InChIKeyUXPNGRYWCIWNAH-UHFFFAOYSA-N
XLogP4.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.32
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
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
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
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100560370
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 4268232
ethyl 2-[2-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 24598343
4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100701826

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide (CID 29407190) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide is CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
The InChIKey is UXPNGRYWCIWNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-4-27-19-22-21-18(28-19)20-17(24)14-8-7-13(3)16(11-14)29(25,26)23-15-9-5-12(2)6-10-15/h5-11,23H,4H2,1-3H3,(H,20,21,24).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide has a molecular weight of 448.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 29407190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).