2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide

C22H17ClN6O4S2 — CID 100648223

About 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide

2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 100648223) has the molecular formula C22H17ClN6O4S2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 100648223
• Molecular Formula: C22H17ClN6O4S2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.04
• IUPAC Name: 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1)c1ccccc1Cl
• InChI: InChI=1S/C22H17ClN6O4S2/c23-17-9-3-1-7-15(17)20(31)26-21-27-28-22(34-21)35(32,33)29-18-10-4-2-8-16(18)19(30)25-13-14-6-5-11-24-12-14/h1-12,29H,13H2,(H,25,30)(H,26,27,31)
• InChIKey: BJGUCNOXZAGGOX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 143.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 100648223) is 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1)c1ccccc1Cl.

What is the InChIKey of 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is BJGUCNOXZAGGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O4S2/c23-17-9-3-1-7-15(17)20(31)26-21-27-28-22(34-21)35(32,33)29-18-10-4-2-8-16(18)19(30)25-13-14-6-5-11-24-12-14/h1-12,29H,13H2,(H,25,30)(H,26,27,31).

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

2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 529.00 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 100648223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).