2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H12F3N3O4S — CID 79793418

IUPAC2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1ncc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)[nH]1
InChIInChI=1S/C9H12F3N3O4S/c1-3-5-13-4-6(14-5)20(18,19)15-8(2,7(16)17)9(10,11)12/h4,15H,3H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyRIJMZMSSJUTMJI-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.66
Rot. Bonds5

About 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793418) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793418
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1ncc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)[nH]1
InChIInChI=1S/C9H12F3N3O4S/c1-3-5-13-4-6(14-5)20(18,19)15-8(2,7(16)17)9(10,11)12/h4,15H,3H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyRIJMZMSSJUTMJI-UHFFFAOYSA-N
XLogP0.66
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793418) is 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1ncc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)[nH]1.
What is the InChIKey of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is RIJMZMSSJUTMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-3-5-13-4-6(14-5)20(18,19)15-8(2,7(16)17)9(10,11)12/h4,15H,3H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 315.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).