[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C18H17F2NO6S — CID 8569196

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1F
InChIInChI=1S/C18H17F2NO6S/c1-21(2)28(24,25)12-5-6-14(19)13(9-12)18(23)27-10-16(22)11-4-7-17(26-3)15(20)8-11/h4-9H,10H2,1-3H3
InChIKeyRHXJWMAGSUOENM-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.26
Rot. Bonds7

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 8569196) has the molecular formula C18H17F2NO6S and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID8569196
Molecular FormulaC18H17F2NO6S
Molecular Weight413.40 g/mol
Exact Mass413.07
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1F
InChIInChI=1S/C18H17F2NO6S/c1-21(2)28(24,25)12-5-6-14(19)13(9-12)18(23)27-10-16(22)11-4-7-17(26-3)15(20)8-11/h4-9H,10H2,1-3H3
InChIKeyRHXJWMAGSUOENM-UHFFFAOYSA-N
XLogP2.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976105
(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976209
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 8568876
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8606228
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 8569196) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is RHXJWMAGSUOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6S/c1-21(2)28(24,25)12-5-6-14(19)13(9-12)18(23)27-10-16(22)11-4-7-17(26-3)15(20)8-11/h4-9H,10H2,1-3H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 413.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 8569196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).