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

C21H23ClN4O5S2 — CID 133187232

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

4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133187232) has the molecular formula C21H23ClN4O5S2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 133187232
• Molecular Formula: C21H23ClN4O5S2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.08
• IUPAC Name: 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCOc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OCC
• InChI: InChI=1S/C21H23ClN4O5S2/c1-4-30-17-11-8-15(12-18(17)31-5-2)13(3)26-33(28,29)21-25-24-20(32-21)23-19(27)14-6-9-16(22)10-7-14/h6-13,26H,4-5H2,1-3H3,(H,23,24,27)
• InChIKey: SGBWRAMQLMCUEB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133187232) is 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OCC.

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

The InChIKey is SGBWRAMQLMCUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S2/c1-4-30-17-11-8-15(12-18(17)31-5-2)13(3)26-33(28,29)21-25-24-20(32-21)23-19(27)14-6-9-16(22)10-7-14/h6-13,26H,4-5H2,1-3H3,(H,23,24,27).

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

4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 511.03 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133187232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).