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

C22H23ClN4O4S2 — CID 133200254

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

4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133200254) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 133200254
• Molecular Formula: C22H23ClN4O4S2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.08
• IUPAC Name: 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCC1(CC)CC(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c2ccccc2O1
• InChI: InChI=1S/C22H23ClN4O4S2/c1-3-22(4-2)13-17(16-7-5-6-8-18(16)31-22)27-33(29,30)21-26-25-20(32-21)24-19(28)14-9-11-15(23)12-10-14/h5-12,17,27H,3-4,13H2,1-2H3,(H,24,25,28)
• InChIKey: JKXXDTYYTXEOOG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	4.80
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-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133200254) is 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCC1(CC)CC(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c2ccccc2O1.

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

The InChIKey is JKXXDTYYTXEOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-3-22(4-2)13-17(16-7-5-6-8-18(16)31-22)27-33(29,30)21-26-25-20(32-21)24-19(28)14-9-11-15(23)12-10-14/h5-12,17,27H,3-4,13H2,1-2H3,(H,24,25,28).

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

4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 507.04 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133200254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).