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

C24H21ClN4O5S2 — CID 100688020

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100688020) has the molecular formula C24H21ClN4O5S2 and a molecular weight of 545.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 100688020
• Molecular Formula: C24H21ClN4O5S2
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.06
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(=O)(=O)c3ccccc3)s2)cc1
• InChI: InChI=1S/C24H21ClN4O5S2/c1-33-18-11-8-16(9-12-18)23-27-28-24(35-23)26-22(30)15-29(17-10-13-21(34-2)20(25)14-17)36(31,32)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,28,30)
• InChIKey: BAUTWLMGXQCJIR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100688020) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC)c(Cl)c3)S(=O)(=O)c3ccccc3)s2)cc1.

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

The InChIKey is BAUTWLMGXQCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S2/c1-33-18-11-8-16(9-12-18)23-27-28-24(35-23)26-22(30)15-29(17-10-13-21(34-2)20(25)14-17)36(31,32)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,28,30).

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 545.04 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100688020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).