ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate

C15H17ClFNO4S — CID 25206437

IUPACethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
SMILES[2H]C1=C(C(=O)OCC)C(S(=O)(=O)Nc2ccc(F)cc2Cl)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/i4D2,5D
InChIKeyLEEIJTHMHDMWLJ-AFBAWBIXSA-N
MW364.84 g/mol
LogP3.26
Rot. Bonds5

About ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate

ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate (PubChem CID 25206437) has the molecular formula C15H17ClFNO4S and a molecular weight of 364.84 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
PubChem CID25206437
Molecular FormulaC15H17ClFNO4S
Molecular Weight364.84 g/mol
Exact Mass364.07
IUPAC Nameethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
SMILES[2H]C1=C(C(=O)OCC)C(S(=O)(=O)Nc2ccc(F)cc2Cl)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/i4D2,5D
InChIKeyLEEIJTHMHDMWLJ-AFBAWBIXSA-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 ≤ 500364.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-2,3,3,4,4,6-hexadeuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4-tetradeuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
CID 157118059
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,5,5,6-hexadeuteriocyclohexene-1-carboxylate
CID 25204712
ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,4,4,6-tetradeuteriocyclohexene-1-carboxylate
CID 25204235
ethyl 6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-3,3,4,4-tetradeuteriocyclohexene-1-carboxylate
CID 25205818
ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
CID 142760613
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate
CID 25204913
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961
ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-5,5-dideuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,3,3,4,4,6-hexadeuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate;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-trideuteriocyclohexene-1-carboxylate;ethyl (6R)-6-[(2-chloro-3,5,6-trideuterio-4-fluorophenyl)sulfamoyl]-5,5,6-trideuteriocyclohexene-1-carboxylate
CID 157118082
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate (CID 25206437) is ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate is [2H]C1=C(C(=O)OCC)C(S(=O)(=O)Nc2ccc(F)cc2Cl)CC([2H])([2H])C1.
What is the InChIKey of ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate?
The InChIKey is LEEIJTHMHDMWLJ-AFBAWBIXSA-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/i4D2,5D.
What are the key properties of ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate?
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate has a molecular weight of 364.84 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 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate is sourced from PubChem (CID 25206437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).