2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H14F3N3O4S — CID 79790269

IUPAC2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)nc1C
InChIInChI=1S/C10H14F3N3O4S/c1-4-16-5-7(14-6(16)2)21(19,20)15-9(3,8(17)18)10(11,12)13/h5,15H,4H2,1-3H3,(H,17,18)
InChIKeyMASFYOCPHLDNIC-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.90
Rot. Bonds5

About 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790269) 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)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790269
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)nc1C
InChIInChI=1S/C10H14F3N3O4S/c1-4-16-5-7(14-6(16)2)21(19,20)15-9(3,8(17)18)10(11,12)13/h5,15H,4H2,1-3H3,(H,17,18)
InChIKeyMASFYOCPHLDNIC-UHFFFAOYSA-N
XLogP0.90
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790269) is 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCn1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)nc1C.
What is the InChIKey of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MASFYOCPHLDNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c1-4-16-5-7(14-6(16)2)21(19,20)15-9(3,8(17)18)10(11,12)13/h5,15H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 329.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).