[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

C24H28N2O4S — CID 55425589

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SCC1CCCO1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H28N2O4S/c27-23(25-18-9-11-19(12-10-18)26-13-3-4-14-26)16-30-24(28)21-7-1-2-8-22(21)31-17-20-6-5-15-29-20/h1-2,7-12,20H,3-6,13-17H2,(H,25,27)
InChIKeyNDJMAHRGZVONQY-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.35
Rot. Bonds8

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (PubChem CID 55425589) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
PubChem CID55425589
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SCC1CCCO1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C24H28N2O4S/c27-23(25-18-9-11-19(12-10-18)26-13-3-4-14-26)16-30-24(28)21-7-1-2-8-22(21)31-17-20-6-5-15-29-20/h1-2,7-12,20H,3-6,13-17H2,(H,25,27)
InChIKeyNDJMAHRGZVONQY-UHFFFAOYSA-N
XLogP4.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403758
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405386
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733265
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (CID 55425589) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is O=C(COC(=O)c1ccccc1SCC1CCCO1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The InChIKey is NDJMAHRGZVONQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c27-23(25-18-9-11-19(12-10-18)26-13-3-4-14-26)16-30-24(28)21-7-1-2-8-22(21)31-17-20-6-5-15-29-20/h1-2,7-12,20H,3-6,13-17H2,(H,25,27).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate has a molecular weight of 440.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55425589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).