5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

C21H17Cl3N4O3S2 — CID 68830030

About 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68830030) has the molecular formula C21H17Cl3N4O3S2 and a molecular weight of 543.89 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
• PubChem CID: 68830030
• Molecular Formula: C21H17Cl3N4O3S2
• Molecular Weight: 543.89 g/mol
• Exact Mass: 541.98
• IUPAC Name: 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
• SMILES: CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cc(Cl)ccc1NS(=O)(=O)C1=CC=CN2SNC=C12
• InChI: InChI=1S/C21H17Cl3N4O3S2/c1-27(12-13-4-5-15(23)10-17(13)24)21(29)16-9-14(22)6-7-18(16)26-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-11,25-26H,12H2,1H3
• InChIKey: BEGCEIICQAGZLD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.89
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?

The IUPAC name of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (CID 68830030) is 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?

The canonical SMILES for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cc(Cl)ccc1NS(=O)(=O)C1=CC=CN2SNC=C12.

What is the InChIKey of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?

The InChIKey is BEGCEIICQAGZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O3S2/c1-27(12-13-4-5-15(23)10-17(13)24)21(29)16-9-14(22)6-7-18(16)26-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-11,25-26H,12H2,1H3.

What are the key properties of 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?

5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 543.89 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68830030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).