1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid

C8H11F3N4O4S — CID 107497815

IUPAC1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C8H11F3N4O4S/c9-8(10,11)4-14-20(18,19)13-1-2-15-3-6(7(16)17)12-5-15/h3,5,13-14H,1-2,4H2,(H,16,17)
InChIKeyHNRKRFPRJOPRDE-UHFFFAOYSA-N
MW316.26 g/mol
LogP-0.43
Rot. Bonds7

About 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497815) has the molecular formula C8H11F3N4O4S and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497815
Molecular FormulaC8H11F3N4O4S
Molecular Weight316.26 g/mol
Exact Mass316.05
IUPAC Name1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C8H11F3N4O4S/c9-8(10,11)4-14-20(18,19)13-1-2-15-3-6(7(16)17)12-5-15/h3,5,13-14H,1-2,4H2,(H,16,17)
InChIKeyHNRKRFPRJOPRDE-UHFFFAOYSA-N
XLogP-0.43
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107497815) is 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNS(=O)(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is HNRKRFPRJOPRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O4S/c9-8(10,11)4-14-20(18,19)13-1-2-15-3-6(7(16)17)12-5-15/h3,5,13-14H,1-2,4H2,(H,16,17).
What are the key properties of 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 316.26 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).