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

C21H22ClF3N2O3S — CID 22287218

IUPAC2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1Sc1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H22ClF3N2O3S/c1-4-27(5-2)18(28)14-8-6-7-9-17(14)31-13-10-11-16(15(22)12-13)26-19(29)20(3,30)21(23,24)25/h6-12,30H,4-5H2,1-3H3,(H,26,29)
InChIKeyQTIIPIJSSFRUOI-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.22
Rot. Bonds7

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

2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide (PubChem CID 22287218) has the molecular formula C21H22ClF3N2O3S and a molecular weight of 474.93 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide
PubChem CID22287218
Molecular FormulaC21H22ClF3N2O3S
Molecular Weight474.93 g/mol
Exact Mass474.10
IUPAC Name2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1Sc1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H22ClF3N2O3S/c1-4-27(5-2)18(28)14-8-6-7-9-17(14)31-13-10-11-16(15(22)12-13)26-19(29)20(3,30)21(23,24)25/h6-12,30H,4-5H2,1-3H3,(H,26,29)
InChIKeyQTIIPIJSSFRUOI-UHFFFAOYSA-N
XLogP5.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide?
The IUPAC name of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide (CID 22287218) is 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide.
What is the SMILES notation for 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide?
The canonical SMILES for 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccccc1Sc1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide?
The InChIKey is QTIIPIJSSFRUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3S/c1-4-27(5-2)18(28)14-8-6-7-9-17(14)31-13-10-11-16(15(22)12-13)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 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide?
2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide has a molecular weight of 474.93 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfanyl-N,N-diethylbenzamide is sourced from PubChem (CID 22287218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).