[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate

C24H23NO5S — CID 18194187

IUPAC[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C24H23NO5S/c1-3-31(28)22-7-5-4-6-21(22)24(27)29-16-23(26)25-18-10-14-20(15-11-18)30-19-12-8-17(2)9-13-19/h4-15H,3,16H2,1-2H3,(H,25,26)
InChIKeyMQTQRXCMWIZNEO-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.71
Rot. Bonds8

About [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 18194187) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID18194187
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C24H23NO5S/c1-3-31(28)22-7-5-4-6-21(22)24(27)29-16-23(26)25-18-10-14-20(15-11-18)30-19-12-8-17(2)9-13-19/h4-15H,3,16H2,1-2H3,(H,25,26)
InChIKeyMQTQRXCMWIZNEO-UHFFFAOYSA-N
XLogP4.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908215
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 51616553
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908108
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11925010

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 18194187) is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is MQTQRXCMWIZNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-3-31(28)22-7-5-4-6-21(22)24(27)29-16-23(26)25-18-10-14-20(15-11-18)30-19-12-8-17(2)9-13-19/h4-15H,3,16H2,1-2H3,(H,25,26).
What are the key properties of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 437.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 18194187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).