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

C9H12F3N3O4S — CID 79258063

IUPAC2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)cn1C
InChIInChI=1S/C9H12F3N3O4S/c1-6-13-7(3-14(6)2)20(18,19)15(4-8(16)17)5-9(10,11)12/h3H,4-5H2,1-2H3,(H,16,17)
InChIKeyDEQXMEKNGROCSK-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.37
Rot. Bonds5

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

2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258063) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258063
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)cn1C
InChIInChI=1S/C9H12F3N3O4S/c1-6-13-7(3-14(6)2)20(18,19)15(4-8(16)17)5-9(10,11)12/h3H,4-5H2,1-2H3,(H,16,17)
InChIKeyDEQXMEKNGROCSK-UHFFFAOYSA-N
XLogP0.37
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258063) is 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1nc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)cn1C.
What is the InChIKey of 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DEQXMEKNGROCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-6-13-7(3-14(6)2)20(18,19)15(4-8(16)17)5-9(10,11)12/h3H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 315.27 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).