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

C10H14F3N3O4S — CID 79265466

IUPAC2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1cc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)nc1C
InChIInChI=1S/C10H14F3N3O4S/c1-3-15-4-8(14-7(15)2)21(19,20)16(5-9(17)18)6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,17,18)
InChIKeyJOHPWVZUBKRNKP-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.85
Rot. Bonds6

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

2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265466) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265466
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1cc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)nc1C
InChIInChI=1S/C10H14F3N3O4S/c1-3-15-4-8(14-7(15)2)21(19,20)16(5-9(17)18)6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,17,18)
InChIKeyJOHPWVZUBKRNKP-UHFFFAOYSA-N
XLogP0.85
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265466) is 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCn1cc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)nc1C.
What is the InChIKey of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JOHPWVZUBKRNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c1-3-15-4-8(14-7(15)2)21(19,20)16(5-9(17)18)6-10(11,12)13/h4H,3,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 329.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).