3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

C8H10F3N3O4S — CID 79792171

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCn1cnc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H10F3N3O4S/c1-7(6(15)16,8(9,10)11)13-19(17,18)5-3-14(2)4-12-5/h3-4,13H,1-2H3,(H,15,16)
InChIKeyCQHJAIFWIPBLNW-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.10
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 79792171) has the molecular formula C8H10F3N3O4S and a molecular weight of 301.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID79792171
Molecular FormulaC8H10F3N3O4S
Molecular Weight301.25 g/mol
Exact Mass301.03
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCn1cnc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H10F3N3O4S/c1-7(6(15)16,8(9,10)11)13-19(17,18)5-3-14(2)4-12-5/h3-4,13H,1-2H3,(H,15,16)
InChIKeyCQHJAIFWIPBLNW-UHFFFAOYSA-N
XLogP0.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (CID 79792171) is 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is Cn1cnc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is CQHJAIFWIPBLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O4S/c1-7(6(15)16,8(9,10)11)13-19(17,18)5-3-14(2)4-12-5/h3-4,13H,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 301.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 79792171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).