2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H8ClF3N2O4S — CID 79257826

IUPAC2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C9H8ClF3N2O4S/c10-8-6(2-1-3-14-8)20(18,19)15(4-7(16)17)5-9(11,12)13/h1-3H,4-5H2,(H,16,17)
InChIKeyQWSLRHPKATZPEX-UHFFFAOYSA-N
MW332.69 g/mol
LogP1.37
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257826) has the molecular formula C9H8ClF3N2O4S and a molecular weight of 332.69 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257826
Molecular FormulaC9H8ClF3N2O4S
Molecular Weight332.69 g/mol
Exact Mass331.98
IUPAC Name2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C9H8ClF3N2O4S/c10-8-6(2-1-3-14-8)20(18,19)15(4-7(16)17)5-9(11,12)13/h1-3H,4-5H2,(H,16,17)
InChIKeyQWSLRHPKATZPEX-UHFFFAOYSA-N
XLogP1.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-3-pyridinyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
CID 43656189
2-[(4-chloro-2-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265480
2-[(2-chloro-3-pyridinyl)sulfonyl-cyclopentylamino]acetic acid
CID 60828632
2-[(4-chloro-2-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265464
2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261963
2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265465
4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935
2-[(2,6-difluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265452
2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817489
3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
2-[(3-chloro-4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261953
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-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257826) is 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QWSLRHPKATZPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O4S/c10-8-6(2-1-3-14-8)20(18,19)15(4-7(16)17)5-9(11,12)13/h1-3H,4-5H2,(H,16,17).
What are the key properties of 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 332.69 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).