[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate

C20H21FN2O5S — CID 11925010

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5S/c1-3-29(27)17-7-5-4-6-16(17)20(26)28-13-19(25)23(2)12-18(24)22-15-10-8-14(21)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,24)/t29-/m1/s1
InChIKeyLDQMAQXNIYPUNH-GDLZYMKVSA-N
MW420.46 g/mol
LogP2.21
Rot. Bonds8

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11925010) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11925010
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O5S/c1-3-29(27)17-7-5-4-6-16(17)20(26)28-13-19(25)23(2)12-18(24)22-15-10-8-14(21)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,24)/t29-/m1/s1
InChIKeyLDQMAQXNIYPUNH-GDLZYMKVSA-N
XLogP2.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55402607
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 18194187
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11926444
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489236
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517674

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (CID 11925010) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is LDQMAQXNIYPUNH-GDLZYMKVSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-3-29(27)17-7-5-4-6-16(17)20(26)28-13-19(25)23(2)12-18(24)22-15-10-8-14(21)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,24)/t29-/m1/s1.
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 420.46 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11925010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).