ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate

C15H17ClFNO4S — CID 25204235

IUPACethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate
SMILES[2H]C1=C(C(=O)OCC)[C@]([2H])(S(=O)(=O)Nc2c([2H])c([2H])c(F)c([2H])c2Cl)CC([2H])([2H])C1
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/i4D2,5D,7D,8D,9D,14D
InChIKeyLEEIJTHMHDMWLJ-IQQSWXHISA-N
MW368.86 g/mol
LogP3.26
Rot. Bonds5

About ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate

ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate (PubChem CID 25204235) has the molecular formula C15H17ClFNO4S and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate
PubChem CID25204235
Molecular FormulaC15H17ClFNO4S
Molecular Weight368.86 g/mol
Exact Mass368.10
IUPAC Nameethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate
SMILES[2H]C1=C(C(=O)OCC)[C@]([2H])(S(=O)(=O)Nc2c([2H])c([2H])c(F)c([2H])c2Cl)CC([2H])([2H])C1
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/i4D2,5D,7D,8D,9D,14D
InChIKeyLEEIJTHMHDMWLJ-IQQSWXHISA-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 ≤ 500368.86
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-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate (CID 25204235) is ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate is [2H]C1=C(C(=O)OCC)[C@]([2H])(S(=O)(=O)Nc2c([2H])c([2H])c(F)c([2H])c2Cl)CC([2H])([2H])C1.
What is the InChIKey of ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate?
The InChIKey is LEEIJTHMHDMWLJ-IQQSWXHISA-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/i4D2,5D,7D,8D,9D,14D.
What are the key properties of ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate?
ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate has a molecular weight of 368.86 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-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate is sourced from PubChem (CID 25204235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).