2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H15Cl2N5O3S2 — CID 100559714

About 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100559714) has the molecular formula C21H15Cl2N5O3S2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100559714
• Molecular Formula: C21H15Cl2N5O3S2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.00
• IUPAC Name: 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)s1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H15Cl2N5O3S2/c22-15-3-6-17(18(23)12-15)19(29)25-20-26-27-21(32-20)33(30,31)28-16-4-1-13(2-5-16)11-14-7-9-24-10-8-14/h1-10,12,28H,11H2,(H,25,26,29)
• InChIKey: IUFKYJKPWFIPPC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 113.94 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	520.42
LogP ≤ 5	4.88
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 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100559714) is 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)s1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is IUFKYJKPWFIPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3S2/c22-15-3-6-17(18(23)12-15)19(29)25-20-26-27-21(32-20)33(30,31)28-16-4-1-13(2-5-16)11-14-7-9-24-10-8-14/h1-10,12,28H,11H2,(H,25,26,29).

What are the key properties of 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 520.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100559714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).