ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C19H22BrClFNO6S — CID 67193157

IUPACethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OCC(CCBr)O2
InChIInChI=1S/C19H22BrClFNO6S/c1-2-27-18(24)14-10-19(28-11-13(29-19)6-8-20)7-5-17(14)30(25,26)23-16-4-3-12(22)9-15(16)21/h3-4,9-10,13,17,23H,2,5-8,11H2,1H3
InChIKeyGXXMDEHYYFTKMZ-UHFFFAOYSA-N
MW526.81 g/mol
LogP3.77
Rot. Bonds7

About ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 67193157) has the molecular formula C19H22BrClFNO6S and a molecular weight of 526.81 g/mol. Its IUPAC name is ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID67193157
Molecular FormulaC19H22BrClFNO6S
Molecular Weight526.81 g/mol
Exact Mass525.00
IUPAC Nameethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OCC(CCBr)O2
InChIInChI=1S/C19H22BrClFNO6S/c1-2-27-18(24)14-10-19(28-11-13(29-19)6-8-20)7-5-17(14)30(25,26)23-16-4-3-12(22)9-15(16)21/h3-4,9-10,13,17,23H,2,5-8,11H2,1H3
InChIKeyGXXMDEHYYFTKMZ-UHFFFAOYSA-N
XLogP3.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 16661983
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
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
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
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 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
CID 142760613
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,5,5,6-hexadeuteriocyclohexene-1-carboxylate
CID 25204712
9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid
CID 89267732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 67193157) is ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OCC(CCBr)O2.
What is the InChIKey of ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is GXXMDEHYYFTKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClFNO6S/c1-2-27-18(24)14-10-19(28-11-13(29-19)6-8-20)7-5-17(14)30(25,26)23-16-4-3-12(22)9-15(16)21/h3-4,9-10,13,17,23H,2,5-8,11H2,1H3.
What are the key properties of ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 526.81 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 67193157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).