4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide

C21H22ClF3N2O6S2 — CID 23439377

About 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide

4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide (PubChem CID 23439377) has the molecular formula C21H22ClF3N2O6S2 and a molecular weight of 555.00 g/mol. Its IUPAC name is 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
• PubChem CID: 23439377
• Molecular Formula: C21H22ClF3N2O6S2
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.06
• IUPAC Name: 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2SCCO)cc1
• InChI: InChI=1S/C21H22ClF3N2O6S2/c1-20(31,21(23,24)25)19(30)26-14-8-9-15(17(16(14)22)34-11-10-28)35(32,33)13-6-4-12(5-7-13)18(29)27(2)3/h4-9,28,31H,10-11H2,1-3H3,(H,26,30)
• InChIKey: QHSIUVGSPZELPG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide?

The IUPAC name of 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide (CID 23439377) is 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide?

The canonical SMILES for 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2SCCO)cc1.

What is the InChIKey of 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide?

The InChIKey is QHSIUVGSPZELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O6S2/c1-20(31,21(23,24)25)19(30)26-14-8-9-15(17(16(14)22)34-11-10-28)35(32,33)13-6-4-12(5-7-13)18(29)27(2)3/h4-9,28,31H,10-11H2,1-3H3,(H,26,30).

What are the key properties of 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide?

4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide has a molecular weight of 555.00 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-2-(2-hydroxyethylsulfanyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide is sourced from PubChem (CID 23439377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).