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

C21H20N4O3S3 — CID 55847513

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nc(C)c(SCC#N)s3)c2)cc1
InChIInChI=1S/C21H20N4O3S3/c1-13-4-7-16(8-5-13)25-31(27,28)17-9-6-14(2)18(12-17)19(26)24-21-23-15(3)20(30-21)29-11-10-22/h4-9,12,25H,11H2,1-3H3,(H,23,24,26)
InChIKeyRBLXDJBCLRBPFY-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.74
Rot. Bonds7

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

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide (PubChem CID 55847513) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
PubChem CID55847513
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nc(C)c(SCC#N)s3)c2)cc1
InChIInChI=1S/C21H20N4O3S3/c1-13-4-7-16(8-5-13)25-31(27,28)17-9-6-14(2)18(12-17)19(26)24-21-23-15(3)20(30-21)29-11-10-22/h4-9,12,25H,11H2,1-3H3,(H,23,24,26)
InChIKeyRBLXDJBCLRBPFY-UHFFFAOYSA-N
XLogP4.74
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide with MolForge

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Related Compounds

2-methyl-5-[(4-methylphenyl)sulfamoyl]-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31156775
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55787994
N,2-dimethyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 51163000
2-methyl-5-[(4-methylphenyl)sulfamoyl]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55978522
N-(2-amino-2-methylpropyl)-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119630221
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55788251
N-(2,5-dimethylphenyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 29169048
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
N-(cyclopropylmethyl)-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 24670405
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 2370286
N-cyclohexyl-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 26534981

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide (CID 55847513) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide is Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nc(C)c(SCC#N)s3)c2)cc1.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide?
The InChIKey is RBLXDJBCLRBPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-13-4-7-16(8-5-13)25-31(27,28)17-9-6-14(2)18(12-17)19(26)24-21-23-15(3)20(30-21)29-11-10-22/h4-9,12,25H,11H2,1-3H3,(H,23,24,26).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide has a molecular weight of 472.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 55847513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).