3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide

C12H17F3N4O2S — CID 138006800

IUPAC3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide
SMILESCCn1cncc1S(=O)(=O)NC[C@@]12CNC[C@]1(C(F)(F)F)C2
InChIInChI=1S/C12H17F3N4O2S/c1-2-19-8-16-3-9(19)22(20,21)18-6-10-4-11(10,7-17-5-10)12(13,14)15/h3,8,17-18H,2,4-7H2,1H3/t10-,11-/m1/s1
InChIKeyAEOJDKCQUAWQCI-GHMZBOCLSA-N
MW338.36 g/mol
LogP0.72
Rot. Bonds5

About 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide

3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide (PubChem CID 138006800) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide
PubChem CID138006800
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide
SMILESCCn1cncc1S(=O)(=O)NC[C@@]12CNC[C@]1(C(F)(F)F)C2
InChIInChI=1S/C12H17F3N4O2S/c1-2-19-8-16-3-9(19)22(20,21)18-6-10-4-11(10,7-17-5-10)12(13,14)15/h3,8,17-18H,2,4-7H2,1H3/t10-,11-/m1/s1
InChIKeyAEOJDKCQUAWQCI-GHMZBOCLSA-N
XLogP0.72
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide?
The IUPAC name of 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide (CID 138006800) is 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide.
What is the SMILES notation for 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide?
The canonical SMILES for 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide is CCn1cncc1S(=O)(=O)NC[C@@]12CNC[C@]1(C(F)(F)F)C2.
What is the InChIKey of 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide?
The InChIKey is AEOJDKCQUAWQCI-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-2-19-8-16-3-9(19)22(20,21)18-6-10-4-11(10,7-17-5-10)12(13,14)15/h3,8,17-18H,2,4-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide?
3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide has a molecular weight of 338.36 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 138006800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).