2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3N3O4S — CID 79372934

IUPAC2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1cnc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O4S/c1-2-14-3-7(13-6-14)20(18,19)15(4-8(16)17)5-9(10,11)12/h3,6H,2,4-5H2,1H3,(H,16,17)
InChIKeyKLICIEJSIDQPRF-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.54
Rot. Bonds6

About 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79372934) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79372934
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1cnc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C9H12F3N3O4S/c1-2-14-3-7(13-6-14)20(18,19)15(4-8(16)17)5-9(10,11)12/h3,6H,2,4-5H2,1H3,(H,16,17)
InChIKeyKLICIEJSIDQPRF-UHFFFAOYSA-N
XLogP0.54
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79372934) is 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCn1cnc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KLICIEJSIDQPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-2-14-3-7(13-6-14)20(18,19)15(4-8(16)17)5-9(10,11)12/h3,6H,2,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 315.27 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79372934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).