2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H19ClN4O3S2 — CID 133187457

IUPAC2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-11-8-9-14(12(2)10-11)13(3)24-29(26,27)19-23-22-18(28-19)21-17(25)15-6-4-5-7-16(15)20/h4-10,13,24H,1-3H3,(H,21,22,25)
InChIKeyCYQDIFDCJGKVPC-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.10
Rot. Bonds6

About 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133187457) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133187457
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-11-8-9-14(12(2)10-11)13(3)24-29(26,27)19-23-22-18(28-19)21-17(25)15-6-4-5-7-16(15)20/h4-10,13,24H,1-3H3,(H,21,22,25)
InChIKeyCYQDIFDCJGKVPC-UHFFFAOYSA-N
XLogP4.10
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.10
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

2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
2,4-dichloro-N-[5-[1-(2-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133184676
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
2-chloro-N-[5-[[(2R)-1-(4-methylphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625323
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
2-chloro-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133261981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133187457) is 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1.
What is the InChIKey of 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CYQDIFDCJGKVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-11-8-9-14(12(2)10-11)13(3)24-29(26,27)19-23-22-18(28-19)21-17(25)15-6-4-5-7-16(15)20/h4-10,13,24H,1-3H3,(H,21,22,25).
What are the key properties of 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 450.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[1-(2,4-dimethylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133187457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).