ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate

C15H17ClFNO4S — CID 25204913

IUPACethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate
SMILES[2H]N(c1ccc(F)cc1Cl)S(=O)(=O)[C@]1([2H])CC([2H])([2H])C([2H])([2H])C=C1C(=O)OCC
InChIInChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1/i3D2,4D2,14D/hD
InChIKeyLEEIJTHMHDMWLJ-HZTNICMXSA-N
MW367.86 g/mol
LogP3.26
Rot. Bonds5

About ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate

ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate (PubChem CID 25204913) has the molecular formula C15H17ClFNO4S and a molecular weight of 367.86 g/mol. Its IUPAC name is ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate
PubChem CID25204913
Molecular FormulaC15H17ClFNO4S
Molecular Weight367.86 g/mol
Exact Mass367.09
IUPAC Nameethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate
SMILES[2H]N(c1ccc(F)cc1Cl)S(=O)(=O)[C@]1([2H])CC([2H])([2H])C([2H])([2H])C=C1C(=O)OCC
InChIInChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1/i3D2,4D2,14D/hD
InChIKeyLEEIJTHMHDMWLJ-HZTNICMXSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate (CID 25204913) is ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate is [2H]N(c1ccc(F)cc1Cl)S(=O)(=O)[C@]1([2H])CC([2H])([2H])C([2H])([2H])C=C1C(=O)OCC.
What is the InChIKey of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate?
The InChIKey is LEEIJTHMHDMWLJ-HZTNICMXSA-N. The full InChI is InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1/i3D2,4D2,14D/hD.
What are the key properties of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate?
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate has a molecular weight of 367.86 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate is sourced from PubChem (CID 25204913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).