[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

C21H25NO4S — CID 11924924

IUPAC[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccccc2[S@@](=O)CC)cc1
InChIInChI=1S/C21H25NO4S/c1-3-5-8-16-11-13-17(14-12-16)22-20(23)15-26-21(24)18-9-6-7-10-19(18)27(25)4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,22,23)/t27-/m0/s1
InChIKeyBJZAFUSDKKOQSD-MHZLTWQESA-N
MW387.50 g/mol
LogP3.95
Rot. Bonds9

About [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11924924) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11924924
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2ccccc2[S@@](=O)CC)cc1
InChIInChI=1S/C21H25NO4S/c1-3-5-8-16-11-13-17(14-12-16)22-20(23)15-26-21(24)18-9-6-7-10-19(18)27(25)4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,22,23)/t27-/m0/s1
InChIKeyBJZAFUSDKKOQSD-MHZLTWQESA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 18194187
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[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-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (CID 11924924) is [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is CCCCc1ccc(NC(=O)COC(=O)c2ccccc2[S@@](=O)CC)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is BJZAFUSDKKOQSD-MHZLTWQESA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-5-8-16-11-13-17(14-12-16)22-20(23)15-26-21(24)18-9-6-7-10-19(18)27(25)4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,22,23)/t27-/m0/s1.
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 387.50 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11924924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).