2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid

C11H13F3N2O4S — CID 79265465

IUPAC2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)8-16(7-10(17)18)21(19,20)6-4-9-3-1-2-5-15-9/h1-3,5H,4,6-8H2,(H,17,18)
InChIKeyMDIFTBRQWJUFDQ-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.90
Rot. Bonds7

About 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265465) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265465
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C11H13F3N2O4S/c12-11(13,14)8-16(7-10(17)18)21(19,20)6-4-9-3-1-2-5-15-9/h1-3,5H,4,6-8H2,(H,17,18)
InChIKeyMDIFTBRQWJUFDQ-UHFFFAOYSA-N
XLogP0.90
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromoethyl)-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 107492929
2-[cyclopropylmethyl(2-pyridin-2-ylethylsulfonyl)amino]acetic acid
CID 60865091
2-[cyclopentyl(2-pyridin-2-ylethylsulfonyl)amino]acetic acid
CID 60864750
2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257826
ethyl 2-[methyl(2-pyridin-2-ylethylsulfonyl)amino]acetate
CID 55008366
methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate
CID 61011191
4-[methyl(2-pyridin-2-ylethyl)sulfamoyl]butanoic acid
CID 28774366
N-(2-aminoethyl)-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 61349685
3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60948432
N-(3-hydroxybutyl)-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 115756308
ethane;2-[4-(2-pyridin-2-ylethylsulfonyl)phenyl]acetic acid
CID 91252454
2-[(2-methylpyrazol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104709691

Frequently Asked Questions

What is the IUPAC name of 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265465) is 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)CCc1ccccn1.
What is the InChIKey of 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is MDIFTBRQWJUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c12-11(13,14)8-16(7-10(17)18)21(19,20)6-4-9-3-1-2-5-15-9/h1-3,5H,4,6-8H2,(H,17,18).
What are the key properties of 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 326.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).