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

C23H18ClF3N2O5S — CID 22287138

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

4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide (PubChem CID 22287138) has the molecular formula C23H18ClF3N2O5S and a molecular weight of 526.92 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide
• PubChem CID: 22287138
• Molecular Formula: C23H18ClF3N2O5S
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.06
• IUPAC Name: 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide
• SMILES: CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H18ClF3N2O5S/c1-22(32,23(25,26)27)21(31)29-19-12-11-17(13-18(19)24)35(33,34)16-9-7-14(8-10-16)20(30)28-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,28,30)(H,29,31)
• InChIKey: KEAWRNWRWNPZFF-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide (CID 22287138) is 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide.

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

The canonical SMILES for 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)cc1Cl)C(F)(F)F.

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

The InChIKey is KEAWRNWRWNPZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O5S/c1-22(32,23(25,26)27)21(31)29-19-12-11-17(13-18(19)24)35(33,34)16-9-7-14(8-10-16)20(30)28-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,28,30)(H,29,31).

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

4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide has a molecular weight of 526.92 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide is sourced from PubChem (CID 22287138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).