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

C18H18N4O3S2 — CID 22517472

IUPAC3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C)s2)cc1C
InChIInChI=1S/C18H18N4O3S2/c1-11-8-9-14(10-13(11)3)16(23)19-17-20-21-18(26-17)27(24,25)22-15-7-5-4-6-12(15)2/h4-10,22H,1-3H3,(H,19,20,23)
InChIKeyCNOAUUKOSWDDHE-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.52
Rot. Bonds5

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

3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22517472) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22517472
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C)s2)cc1C
InChIInChI=1S/C18H18N4O3S2/c1-11-8-9-14(10-13(11)3)16(23)19-17-20-21-18(26-17)27(24,25)22-15-7-5-4-6-12(15)2/h4-10,22H,1-3H3,(H,19,20,23)
InChIKeyCNOAUUKOSWDDHE-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

ethyl 3-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-4-methylbenzoate
CID 100761239
N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100546774
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704
N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
CID 133262073
N-[5-[[2-(3-methoxypropylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100535795
N-[5-[(2,3-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100769210
4-methyl-N-(3-methylphenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3443148
N-[5-[(2,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100771093
ethyl 3-methyl-4-[[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100663733
N-[5-[(3,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559170

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22517472) is 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C)s2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CNOAUUKOSWDDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11-8-9-14(10-13(11)3)16(23)19-17-20-21-18(26-17)27(24,25)22-15-7-5-4-6-12(15)2/h4-10,22H,1-3H3,(H,19,20,23).
What are the key properties of 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide 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 3,4-dimethyl-N-[5-[(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22517472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).