2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

C23H19ClN4O3S2 — CID 100717156

About 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100717156) has the molecular formula C23H19ClN4O3S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 100717156
• Molecular Formula: C23H19ClN4O3S2
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.06
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1c(Cl)cccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H19ClN4O3S2/c1-16-19(24)13-8-14-20(16)28(33(30,31)18-11-6-3-7-12-18)15-21(29)25-23-27-26-22(32-23)17-9-4-2-5-10-17/h2-14H,15H2,1H3,(H,25,27,29)
• InChIKey: CFJCFYJRASUPJZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100717156) is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1c(Cl)cccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1.

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

The InChIKey is CFJCFYJRASUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S2/c1-16-19(24)13-8-14-20(16)28(33(30,31)18-11-6-3-7-12-18)15-21(29)25-23-27-26-22(32-23)17-9-4-2-5-10-17/h2-14H,15H2,1H3,(H,25,27,29).

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

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 499.02 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100717156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).