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

C21H22ClF3N2O5S — CID 22287228

IUPAC4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClF3N2O5S/c1-4-27(5-2)18(28)13-6-8-14(9-7-13)33(31,32)15-10-11-17(16(22)12-15)26-19(29)20(3,30)21(23,24)25/h6-12,30H,4-5H2,1-3H3,(H,26,29)
InChIKeyRURLNZBMTBUVPZ-UHFFFAOYSA-N
MW506.93 g/mol
LogP3.91
Rot. Bonds7

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

4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide (PubChem CID 22287228) has the molecular formula C21H22ClF3N2O5S and a molecular weight of 506.93 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide
PubChem CID22287228
Molecular FormulaC21H22ClF3N2O5S
Molecular Weight506.93 g/mol
Exact Mass506.09
IUPAC Name4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C21H22ClF3N2O5S/c1-4-27(5-2)18(28)13-6-8-14(9-7-13)33(31,32)15-10-11-17(16(22)12-15)26-19(29)20(3,30)21(23,24)25/h6-12,30H,4-5H2,1-3H3,(H,26,29)
InChIKeyRURLNZBMTBUVPZ-UHFFFAOYSA-N
XLogP3.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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,N-diethylbenzamide?
The IUPAC name of 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide (CID 22287228) is 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide.
What is the SMILES notation for 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide?
The canonical SMILES for 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide?
The InChIKey is RURLNZBMTBUVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O5S/c1-4-27(5-2)18(28)13-6-8-14(9-7-13)33(31,32)15-10-11-17(16(22)12-15)26-19(29)20(3,30)21(23,24)25/h6-12,30H,4-5H2,1-3H3,(H,26,29).
What are the key properties of 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide?
4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-diethylbenzamide has a molecular weight of 506.93 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 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,N-diethylbenzamide is sourced from PubChem (CID 22287228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).