2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid

C12H12F3NO5S — CID 3767269

IUPAC2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)CC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-22(20,21)7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyQWHWWKNDZRCFEU-UHFFFAOYSA-N
MW339.29 g/mol
LogP0.82
Rot. Bonds6

About 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid

2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid (PubChem CID 3767269) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid
PubChem CID3767269
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)CC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-22(20,21)7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)
InChIKeyQWHWWKNDZRCFEU-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
2-(2,3-dihydro-1H-inden-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 86955297
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-benzyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 26534767
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
2-(2-phenylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871382
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid?
The IUPAC name of 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid (CID 3767269) is 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)CC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid?
The InChIKey is QWHWWKNDZRCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)9-3-1-2-8(4-9)5-16-10(17)6-22(20,21)7-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid?
2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid has a molecular weight of 339.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid is sourced from PubChem (CID 3767269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).