2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H10F3N3O4S — CID 79257988

IUPAC2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)[nH]1
InChIInChI=1S/C8H10F3N3O4S/c1-5-12-2-6(13-5)19(17,18)14(3-7(15)16)4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13)(H,15,16)
InChIKeyUKUUYYFMVITDIN-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.36
Rot. Bonds5

About 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257988) has the molecular formula C8H10F3N3O4S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257988
Molecular FormulaC8H10F3N3O4S
Molecular Weight301.25 g/mol
Exact Mass301.03
IUPAC Name2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)[nH]1
InChIInChI=1S/C8H10F3N3O4S/c1-5-12-2-6(13-5)19(17,18)14(3-7(15)16)4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13)(H,15,16)
InChIKeyUKUUYYFMVITDIN-UHFFFAOYSA-N
XLogP0.36
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257988) is 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)[nH]1.
What is the InChIKey of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is UKUUYYFMVITDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O4S/c1-5-12-2-6(13-5)19(17,18)14(3-7(15)16)4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 301.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).