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

C21H23ClN4O3S3 — CID 100701826

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

4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100701826) has the molecular formula C21H23ClN4O3S3 and a molecular weight of 511.09 g/mol. Its IUPAC name is 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100701826
• Molecular Formula: C21H23ClN4O3S3
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.06
• IUPAC Name: 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)c(C)c1
• InChI: InChI=1S/C21H23ClN4O3S3/c1-12(2)11-30-21-25-24-20(31-21)23-19(27)15-6-7-16(22)18(10-15)32(28,29)26-17-8-5-13(3)9-14(17)4/h5-10,12,26H,11H2,1-4H3,(H,23,24,27)
• InChIKey: OLYVNQGJJBPMND-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100701826) is 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SCC(C)C)s3)ccc2Cl)c(C)c1.

What is the InChIKey of 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is OLYVNQGJJBPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S3/c1-12(2)11-30-21-25-24-20(31-21)23-19(27)15-6-7-16(22)18(10-15)32(28,29)26-17-8-5-13(3)9-14(17)4/h5-10,12,26H,11H2,1-4H3,(H,23,24,27).

What are the key properties of 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 511.09 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100701826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).