2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide

C19H19ClF3NO3S — CID 20536127

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide
SMILESCCC(CC)(Oc1ccc(S(=O)c2ccc(C(F)(F)F)cc2Cl)cc1)C(N)=O
InChIInChI=1S/C19H19ClF3NO3S/c1-3-18(4-2,17(24)25)27-13-6-8-14(9-7-13)28(26)16-10-5-12(11-15(16)20)19(21,22)23/h5-11H,3-4H2,1-2H3,(H2,24,25)
InChIKeyNGPQWFCRVCSCNK-UHFFFAOYSA-N
MW433.88 g/mol
LogP4.95
Rot. Bonds7

About 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide

2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide (PubChem CID 20536127) has the molecular formula C19H19ClF3NO3S and a molecular weight of 433.88 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide
PubChem CID20536127
Molecular FormulaC19H19ClF3NO3S
Molecular Weight433.88 g/mol
Exact Mass433.07
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide
SMILESCCC(CC)(Oc1ccc(S(=O)c2ccc(C(F)(F)F)cc2Cl)cc1)C(N)=O
InChIInChI=1S/C19H19ClF3NO3S/c1-3-18(4-2,17(24)25)27-13-6-8-14(9-7-13)28(26)16-10-5-12(11-15(16)20)19(21,22)23/h5-11H,3-4H2,1-2H3,(H2,24,25)
InChIKeyNGPQWFCRVCSCNK-UHFFFAOYSA-N
XLogP4.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide (CID 20536127) is 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide is CCC(CC)(Oc1ccc(S(=O)c2ccc(C(F)(F)F)cc2Cl)cc1)C(N)=O.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide?
The InChIKey is NGPQWFCRVCSCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO3S/c1-3-18(4-2,17(24)25)27-13-6-8-14(9-7-13)28(26)16-10-5-12(11-15(16)20)19(21,22)23/h5-11H,3-4H2,1-2H3,(H2,24,25).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide?
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide has a molecular weight of 433.88 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]-2-ethylbutanamide is sourced from PubChem (CID 20536127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).