[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

C27H22F2N2O6S — CID 23992871

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2cc(F)ccc2F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H22F2N2O6S/c1-31(38(34,35)23-12-6-18-4-2-3-5-19(18)14-23)21-8-10-22(11-9-21)36-17-27(33)37-16-26(32)30-25-15-20(28)7-13-24(25)29/h2-15H,16-17H2,1H3,(H,30,32)
InChIKeyBGSLZKOQPRCGMB-UHFFFAOYSA-N
MW540.54 g/mol
LogP4.50
Rot. Bonds9

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 23992871) has the molecular formula C27H22F2N2O6S and a molecular weight of 540.54 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID23992871
Molecular FormulaC27H22F2N2O6S
Molecular Weight540.54 g/mol
Exact Mass540.12
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2cc(F)ccc2F)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H22F2N2O6S/c1-31(38(34,35)23-12-6-18-4-2-3-5-19(18)14-23)21-8-10-22(11-9-21)36-17-27(33)37-16-26(32)30-25-15-20(28)7-13-24(25)29/h2-15H,16-17H2,1H3,(H,30,32)
InChIKeyBGSLZKOQPRCGMB-UHFFFAOYSA-N
XLogP4.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 25039582
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4830706
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2506722
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791318
N-(2,5-difluorophenyl)-2-naphthalen-2-yloxyacetamide
CID 7958914
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140459
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273684
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583307
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304
2-(4-fluorophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 42989226
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23995751

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (CID 23992871) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2cc(F)ccc2F)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is BGSLZKOQPRCGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O6S/c1-31(38(34,35)23-12-6-18-4-2-3-5-19(18)14-23)21-8-10-22(11-9-21)36-17-27(33)37-16-26(32)30-25-15-20(28)7-13-24(25)29/h2-15H,16-17H2,1H3,(H,30,32).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 540.54 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 23992871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).