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

C18H17ClN4O3S2 — CID 22518022

IUPAC3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1
InChIInChI=1S/C18H17ClN4O3S2/c1-3-23(15-10-5-4-7-12(15)2)28(25,26)18-22-21-17(27-18)20-16(24)13-8-6-9-14(19)11-13/h4-11H,3H2,1-2H3,(H,20,21,24)
InChIKeyNKMKKOOBGIYRSC-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.97
Rot. Bonds6

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

3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22518022) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22518022
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Name3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1
InChIInChI=1S/C18H17ClN4O3S2/c1-3-23(15-10-5-4-7-12(15)2)28(25,26)18-22-21-17(27-18)20-16(24)13-8-6-9-14(19)11-13/h4-11H,3H2,1-2H3,(H,20,21,24)
InChIKeyNKMKKOOBGIYRSC-UHFFFAOYSA-N
XLogP3.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

3-chloro-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17012997
4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518029
N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 22518032
3-chloro-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1390679
4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518053
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
3-[ethyl(phenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382613
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
4-chloro-N-[5-[1-(2-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133210239
N-[5-[(3,5-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559170
N-[5-[(3,5-dimethylphenyl)-ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 22518145

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22518022) is 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NKMKKOOBGIYRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-3-23(15-10-5-4-7-12(15)2)28(25,26)18-22-21-17(27-18)20-16(24)13-8-6-9-14(19)11-13/h4-11H,3H2,1-2H3,(H,20,21,24).
What are the key properties of 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 436.95 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[ethyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22518022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).