2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C23H18Cl2N4O3S3 — CID 100757719

About 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100757719) has the molecular formula C23H18Cl2N4O3S3 and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 100757719
• Molecular Formula: C23H18Cl2N4O3S3
• Molecular Weight: 565.53 g/mol
• Exact Mass: 563.99
• IUPAC Name: 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1nnc(SCc2ccccc2)s1
• InChI: InChI=1S/C23H18Cl2N4O3S3/c24-17-11-18(25)13-19(12-17)29(35(31,32)20-9-5-2-6-10-20)14-21(30)26-22-27-28-23(34-22)33-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,26,27,30)
• InChIKey: ZLCHZMKYDNHWFG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100757719) is 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1nnc(SCc2ccccc2)s1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is ZLCHZMKYDNHWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3S3/c24-17-11-18(25)13-19(12-17)29(35(31,32)20-9-5-2-6-10-20)14-21(30)26-22-27-28-23(34-22)33-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,26,27,30).

What are the key properties of 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 565.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100757719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).