ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C19H23F2NO8S — CID 16661983

IUPACethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1F)OC(CO)C(CO)O2
InChIInChI=1S/C19H23F2NO8S/c1-2-28-18(25)12-8-19(29-15(9-23)16(10-24)30-19)6-5-17(12)31(26,27)22-14-4-3-11(20)7-13(14)21/h3-4,7-8,15-17,22-24H,2,5-6,9-10H2,1H3
InChIKeyMREYWGLPYWECSJ-UHFFFAOYSA-N
MW463.46 g/mol
LogP0.82
Rot. Bonds7

About ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16661983) has the molecular formula C19H23F2NO8S and a molecular weight of 463.46 g/mol. Its IUPAC name is ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16661983
Molecular FormulaC19H23F2NO8S
Molecular Weight463.46 g/mol
Exact Mass463.11
IUPAC Nameethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1F)OC(CO)C(CO)O2
InChIInChI=1S/C19H23F2NO8S/c1-2-28-18(25)12-8-19(29-15(9-23)16(10-24)30-19)6-5-17(12)31(26,27)22-14-4-3-11(20)7-13(14)21/h3-4,7-8,15-17,22-24H,2,5-6,9-10H2,1H3
InChIKeyMREYWGLPYWECSJ-UHFFFAOYSA-N
XLogP0.82
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
(2R,3R)-8-[(2,4-difluorophenyl)sulfamoyl]-3-ethyl-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67191024
ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134473003
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
CID 159038816
(2R,3R)-8-[(2-bromo-4-fluorophenyl)sulfamoyl]-3-ethyl-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67190344
ethyl (2R,3R)-8-[(2-chloro-4-fluorophenyl)methylsulfonyl]-2,3-bis[(1R)-1-hydroxyethyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 160964538
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
CID 25206437
(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67190768

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16661983) is ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1F)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is MREYWGLPYWECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO8S/c1-2-28-18(25)12-8-19(29-15(9-23)16(10-24)30-19)6-5-17(12)31(26,27)22-14-4-3-11(20)7-13(14)21/h3-4,7-8,15-17,22-24H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16661983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).