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

C20H20ClN5O5S3 — CID 100510355

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

4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100510355) has the molecular formula C20H20ClN5O5S3 and a molecular weight of 542.06 g/mol. Its IUPAC name is 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100510355
• Molecular Formula: C20H20ClN5O5S3
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.03
• IUPAC Name: 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)c1ccc(Cl)cc1
• InChI: InChI=1S/C20H20ClN5O5S3/c21-15-6-4-14(5-7-15)18(27)22-19-23-24-20(32-19)33(28,29)25-16-8-10-17(11-9-16)34(30,31)26-12-2-1-3-13-26/h4-11,25H,1-3,12-13H2,(H,22,23,27)
• InChIKey: PMMSFJALXSSUFL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	3.42
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-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100510355) is 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1)c1ccc(Cl)cc1.

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

The InChIKey is PMMSFJALXSSUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O5S3/c21-15-6-4-14(5-7-15)18(27)22-19-23-24-20(32-19)33(28,29)25-16-8-10-17(11-9-16)34(30,31)26-12-2-1-3-13-26/h4-11,25H,1-3,12-13H2,(H,22,23,27).

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

4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 542.06 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100510355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).