2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C25H23ClN4O4S2 — CID 100772302

About 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100772302) has the molecular formula C25H23ClN4O4S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 100772302
• Molecular Formula: C25H23ClN4O4S2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H23ClN4O4S2/c1-16-4-8-18(9-5-16)24-28-29-25(35-24)27-23(31)15-30(21-14-19(26)10-13-22(21)34-3)36(32,33)20-11-6-17(2)7-12-20/h4-14H,15H2,1-3H3,(H,27,29,31)
• InChIKey: QEEDBNUCGKOCDP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100772302) is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is QEEDBNUCGKOCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S2/c1-16-4-8-18(9-5-16)24-28-29-25(35-24)27-23(31)15-30(21-14-19(26)10-13-22(21)34-3)36(32,33)20-11-6-17(2)7-12-20/h4-14H,15H2,1-3H3,(H,27,29,31).

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 543.07 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100772302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).