2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C25H20Cl3N3O3S2 — CID 100797401

About 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 100797401) has the molecular formula C25H20Cl3N3O3S2 and a molecular weight of 580.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• PubChem CID: 100797401
• Molecular Formula: C25H20Cl3N3O3S2
• Molecular Weight: 580.95 g/mol
• Exact Mass: 579.00
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• SMILES: Cc1nc(-c2cccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(Cl)cc3)c2)cs1
• InChI: InChI=1S/C25H20Cl3N3O3S2/c1-16-29-24(15-35-16)18-3-2-4-20(12-18)30-25(32)14-31(13-17-5-10-22(27)23(28)11-17)36(33,34)21-8-6-19(26)7-9-21/h2-12,15H,13-14H2,1H3,(H,30,32)
• InChIKey: ZCAUIMWPZMGFIB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 100797401) is 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is Cc1nc(-c2cccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(Cl)cc3)c2)cs1.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The InChIKey is ZCAUIMWPZMGFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O3S2/c1-16-29-24(15-35-16)18-3-2-4-20(12-18)30-25(32)14-31(13-17-5-10-22(27)23(28)11-17)36(33,34)21-8-6-19(26)7-9-21/h2-12,15H,13-14H2,1H3,(H,30,32).

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 580.95 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 100797401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).