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

C9H12F3N3O4S — CID 79258731

IUPAC2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)[nH]1
InChIInChI=1S/C9H12F3N3O4S/c1-2-6-13-3-7(14-6)20(18,19)15(4-8(16)17)5-9(10,11)12/h3H,2,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyRPAXMZQONXMMTP-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.61
Rot. Bonds6

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

2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258731) 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)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258731
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)[nH]1
InChIInChI=1S/C9H12F3N3O4S/c1-2-6-13-3-7(14-6)20(18,19)15(4-8(16)17)5-9(10,11)12/h3H,2,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyRPAXMZQONXMMTP-UHFFFAOYSA-N
XLogP0.61
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258731) is 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1ncc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)[nH]1.
What is the InChIKey of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RPAXMZQONXMMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-2-6-13-3-7(14-6)20(18,19)15(4-8(16)17)5-9(10,11)12/h3H,2,4-5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 315.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).