(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

C19H23BrFNO8S — CID 67190344

IUPAC(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
SMILESCC[C@]1(CO)OC2(C=C(C(=O)O)C(S(=O)(=O)Nc3ccc(F)cc3Br)CC2)O[C@@H]1CO
InChIInChI=1S/C19H23BrFNO8S/c1-2-18(10-24)16(9-23)29-19(30-18)6-5-15(12(8-19)17(25)26)31(27,28)22-14-4-3-11(21)7-13(14)20/h3-4,7-8,15-16,22-24H,2,5-6,9-10H2,1H3,(H,25,26)/t15?,16-,18-,19?/m1/s1
InChIKeyGNWFONAZZKVGQL-BDFRZKONSA-N
MW524.36 g/mol
LogP1.75
Rot. Bonds7

About (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

(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 (PubChem CID 67190344) has the molecular formula C19H23BrFNO8S and a molecular weight of 524.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67190344
Molecular FormulaC19H23BrFNO8S
Molecular Weight524.36 g/mol
Exact Mass523.03
IUPAC Name(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
SMILESCC[C@]1(CO)OC2(C=C(C(=O)O)C(S(=O)(=O)Nc3ccc(F)cc3Br)CC2)O[C@@H]1CO
InChIInChI=1S/C19H23BrFNO8S/c1-2-18(10-24)16(9-23)29-19(30-18)6-5-15(12(8-19)17(25)26)31(27,28)22-14-4-3-11(21)7-13(14)20/h3-4,7-8,15-16,22-24H,2,5-6,9-10H2,1H3,(H,25,26)/t15?,16-,18-,19?/m1/s1
InChIKeyGNWFONAZZKVGQL-BDFRZKONSA-N
XLogP1.75
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 68927802
ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 16661983
8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123758899
6-[(2-ethyl-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid
CID 142066456
9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid
CID 89267732
8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123515153
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 71080281
N-(2-bromo-4-fluorophenyl)cyclohexanesulfonamide
CID 61066206
2-[(2-bromo-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978668

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(CO)OC2(C=C(C(=O)O)C(S(=O)(=O)Nc3ccc(F)cc3Br)CC2)O[C@@H]1CO.
What is the InChIKey of (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?
The InChIKey is GNWFONAZZKVGQL-BDFRZKONSA-N. The full InChI is InChI=1S/C19H23BrFNO8S/c1-2-18(10-24)16(9-23)29-19(30-18)6-5-15(12(8-19)17(25)26)31(27,28)22-14-4-3-11(21)7-13(14)20/h3-4,7-8,15-16,22-24H,2,5-6,9-10H2,1H3,(H,25,26)/t15?,16-,18-,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67190344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).