N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C12H12ClF4NO4S — CID 23439452

IUPACN-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C12H12ClF4NO4S/c1-3-23(21,22)7-5-4-6(8(13)9(7)14)18-10(19)11(2,20)12(15,16)17/h4-5,20H,3H2,1-2H3,(H,18,19)
InChIKeyQDTNAUUGCQNAPX-UHFFFAOYSA-N
MW377.74 g/mol
LogP2.52
Rot. Bonds4

About N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 23439452) has the molecular formula C12H12ClF4NO4S and a molecular weight of 377.74 g/mol. Its IUPAC name is N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID23439452
Molecular FormulaC12H12ClF4NO4S
Molecular Weight377.74 g/mol
Exact Mass377.01
IUPAC NameN-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1F
InChIInChI=1S/C12H12ClF4NO4S/c1-3-23(21,22)7-5-4-6(8(13)9(7)14)18-10(19)11(2,20)12(15,16)17/h4-5,20H,3H2,1-2H3,(H,18,19)
InChIKeyQDTNAUUGCQNAPX-UHFFFAOYSA-N
XLogP2.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 23439452) is N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CCS(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1F.
What is the InChIKey of N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is QDTNAUUGCQNAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO4S/c1-3-23(21,22)7-5-4-6(8(13)9(7)14)18-10(19)11(2,20)12(15,16)17/h4-5,20H,3H2,1-2H3,(H,18,19).
What are the key properties of N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 377.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 23439452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).