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

C19H17ClF4N2O5S — CID 23439490

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

4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide (PubChem CID 23439490) has the molecular formula C19H17ClF4N2O5S and a molecular weight of 496.87 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide.

Molecular Properties

• Compound Name: 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide
• PubChem CID: 23439490
• Molecular Formula: C19H17ClF4N2O5S
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.05
• IUPAC Name: 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1
• InChI: InChI=1S/C19H17ClF4N2O5S/c1-3-25-16(27)10-4-6-11(7-5-10)32(30,31)13-9-8-12(14(20)15(13)21)26-17(28)18(2,29)19(22,23)24/h4-9,29H,3H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: GCNWZXQHDFAQMI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide (CID 23439490) is 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide.

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

The canonical SMILES for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide is CCNC(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2F)cc1.

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

The InChIKey is GCNWZXQHDFAQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O5S/c1-3-25-16(27)10-4-6-11(7-5-10)32(30,31)13-9-8-12(14(20)15(13)21)26-17(28)18(2,29)19(22,23)24/h4-9,29H,3H2,1-2H3,(H,25,27)(H,26,28).

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

4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide has a molecular weight of 496.87 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide is sourced from PubChem (CID 23439490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).