4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid

C18H16F3NO4S — CID 123106792

IUPAC4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
SMILESCC(C(=O)Nc1ccccc1C(F)(F)F)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16F3NO4S/c1-11(27(26)10-12-6-8-13(9-7-12)17(24)25)16(23)22-15-5-3-2-4-14(15)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyCGNNJJRYEDYAML-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.68
Rot. Bonds6

About 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid

4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid (PubChem CID 123106792) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
PubChem CID123106792
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid
SMILESCC(C(=O)Nc1ccccc1C(F)(F)F)S(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16F3NO4S/c1-11(27(26)10-12-6-8-13(9-7-12)17(24)25)16(23)22-15-5-3-2-4-14(15)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyCGNNJJRYEDYAML-UHFFFAOYSA-N
XLogP3.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169351
4-[[1-(2,6-diethylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106804
4-[[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106802
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106791
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 24506631
3-(ethylamino)-2-methyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62853226
4-[(1-oxo-1-propan-2-yloxypropan-2-yl)sulfinylmethyl]benzoic acid
CID 123106877
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid (CID 123106792) is 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid is CC(C(=O)Nc1ccccc1C(F)(F)F)S(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid?
The InChIKey is CGNNJJRYEDYAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-11(27(26)10-12-6-8-13(9-7-12)17(24)25)16(23)22-15-5-3-2-4-14(15)18(19,20)21/h2-9,11H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid?
4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid has a molecular weight of 399.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).