4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide

C21H21ClN2O3S2 — CID 41274652

About 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide

4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 41274652) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 41274652
• Molecular Formula: C21H21ClN2O3S2
• Molecular Weight: 449.00 g/mol
• Exact Mass: 448.07
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: Cc1ccc(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(C)c1
• InChI: InChI=1S/C21H21ClN2O3S2/c1-14-5-10-18(15(2)12-14)19-13-28-21(23-19)24-20(25)4-3-11-29(26,27)17-8-6-16(22)7-9-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25)
• InChIKey: HPLXEORVQXCDTJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide (CID 41274652) is 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide is Cc1ccc(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(C)c1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is HPLXEORVQXCDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c1-14-5-10-18(15(2)12-14)19-13-28-21(23-19)24-20(25)4-3-11-29(26,27)17-8-6-16(22)7-9-17/h5-10,12-13H,3-4,11H2,1-2H3,(H,23,24,25).

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide?

4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 449.00 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 41274652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).