[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H23FN2O4S — CID 41030447

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4S/c23-17-9-7-16(8-10-17)13-24-20(26)14-29-22(28)18-5-1-2-6-19(18)30-15-21(27)25-11-3-4-12-25/h1-2,5-10H,3-4,11-15H2,(H,24,26)
InChIKeyPOSLULHDPIRNBN-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.01
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 41030447) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID41030447
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4S/c23-17-9-7-16(8-10-17)13-24-20(26)14-29-22(28)18-5-1-2-6-19(18)30-15-21(27)25-11-3-4-12-25/h1-2,5-10H,3-4,11-15H2,(H,24,26)
InChIKeyPOSLULHDPIRNBN-UHFFFAOYSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 41030447) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is POSLULHDPIRNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c23-17-9-7-16(8-10-17)13-24-20(26)14-29-22(28)18-5-1-2-6-19(18)30-15-21(27)25-11-3-4-12-25/h1-2,5-10H,3-4,11-15H2,(H,24,26).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 430.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 41030447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).