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

C17H15ClN4O3S2 — CID 22518053

IUPAC4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C17H15ClN4O3S2/c1-11-4-3-5-14(10-11)22(2)27(24,25)17-21-20-16(26-17)19-15(23)12-6-8-13(18)9-7-12/h3-10H,1-2H3,(H,19,20,23)
InChIKeyBWFHCYGRPWDEEO-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.58
Rot. Bonds5

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

4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22518053) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22518053
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC Name4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C17H15ClN4O3S2/c1-11-4-3-5-14(10-11)22(2)27(24,25)17-21-20-16(26-17)19-15(23)12-6-8-13(18)9-7-12/h3-10H,1-2H3,(H,19,20,23)
InChIKeyBWFHCYGRPWDEEO-UHFFFAOYSA-N
XLogP3.58
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.58
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

4-methyl-N-[5-[methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517994
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
2-(4-fluorophenoxy)-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 22518072
4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518029
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100751659
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
3-chloro-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17012997
3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6958792
3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 992228

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 22518053) is 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BWFHCYGRPWDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S2/c1-11-4-3-5-14(10-11)22(2)27(24,25)17-21-20-16(26-17)19-15(23)12-6-8-13(18)9-7-12/h3-10H,1-2H3,(H,19,20,23).
What are the key properties of 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 422.92 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22518053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).