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

C8H10F3N3O4S — CID 79258900

IUPAC2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cnc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C8H10F3N3O4S/c1-13-2-6(12-5-13)19(17,18)14(3-7(15)16)4-8(9,10)11/h2,5H,3-4H2,1H3,(H,15,16)
InChIKeyFTRBYDGQKPAQDK-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.06
Rot. Bonds5

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

2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258900) has the molecular formula C8H10F3N3O4S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258900
Molecular FormulaC8H10F3N3O4S
Molecular Weight301.25 g/mol
Exact Mass301.03
IUPAC Name2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cnc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C8H10F3N3O4S/c1-13-2-6(12-5-13)19(17,18)14(3-7(15)16)4-8(9,10)11/h2,5H,3-4H2,1H3,(H,15,16)
InChIKeyFTRBYDGQKPAQDK-UHFFFAOYSA-N
XLogP0.06
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258900) is 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1cnc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is FTRBYDGQKPAQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O4S/c1-13-2-6(12-5-13)19(17,18)14(3-7(15)16)4-8(9,10)11/h2,5H,3-4H2,1H3,(H,15,16).
What are the key properties of 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 301.25 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).