N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C18H18N4O3S2 — CID 100660058

IUPACN-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C18H18N4O3S2/c1-11-8-12(2)10-14(9-11)22-27(24,25)18-21-20-17(26-18)19-16(23)15-7-5-4-6-13(15)3/h4-10,22H,1-3H3,(H,19,20,23)
InChIKeyVKNPQVZKJZWNKJ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.52
Rot. Bonds5

About N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 100660058) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID100660058
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C18H18N4O3S2/c1-11-8-12(2)10-14(9-11)22-27(24,25)18-21-20-17(26-18)19-16(23)15-7-5-4-6-13(15)3/h4-10,22H,1-3H3,(H,19,20,23)
InChIKeyVKNPQVZKJZWNKJ-UHFFFAOYSA-N
XLogP3.52
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[5-(1,3-benzodioxol-5-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100517295
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100535795
2-chloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100761553
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199
2-methyl-N-[5-[1-(4-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133252006

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 100660058) is N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1cc(C)cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1.
What is the InChIKey of N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is VKNPQVZKJZWNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11-8-12(2)10-14(9-11)22-27(24,25)18-21-20-17(26-18)19-16(23)15-7-5-4-6-13(15)3/h4-10,22H,1-3H3,(H,19,20,23).
What are the key properties of N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 402.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100660058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).