(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C10H9F3NO4S- — CID 6922915

IUPAC(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-5-3-2-4-7(8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/p-1/t6-/m0/s1
InChIKeyADMRLEYIFPXHND-LURJTMIESA-M
MW296.25 g/mol
LogP0.12
Rot. Bonds4

About (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate

(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 6922915) has the molecular formula C10H9F3NO4S- and a molecular weight of 296.25 g/mol. Its IUPAC name is (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID6922915
Molecular FormulaC10H9F3NO4S-
Molecular Weight296.25 g/mol
Exact Mass296.02
IUPAC Name(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-5-3-2-4-7(8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/p-1/t6-/m0/s1
InChIKeyADMRLEYIFPXHND-LURJTMIESA-M
XLogP0.12
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-naphthalen-2-yl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 166190909
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55936658
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 17482632
N-[(2S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55935778
(2S)-N-(5-methyl-2-pyridinyl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 35026880
N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 30132868
(2S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55940266
N-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119563131
(2S)-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55938130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 6922915) is (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is ADMRLEYIFPXHND-LURJTMIESA-M. The full InChI is InChI=1S/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-5-3-2-4-7(8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 296.25 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 6922915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).