[2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C21H28N2O4S — CID 9110586

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCCCC1
InChIInChI=1S/C21H28N2O4S/c24-19(22-16-8-2-1-3-9-16)14-27-21(26)17-10-4-5-11-18(17)28-15-20(25)23-12-6-7-13-23/h4-5,10-11,16H,1-3,6-9,12-15H2,(H,22,24)
InChIKeyUMKDFCSUJPUQPR-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.01
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 9110586) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID9110586
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCCCC1
InChIInChI=1S/C21H28N2O4S/c24-19(22-16-8-2-1-3-9-16)14-27-21(26)17-10-4-5-11-18(17)28-15-20(25)23-12-6-7-13-23/h4-5,10-11,16H,1-3,6-9,12-15H2,(H,22,24)
InChIKeyUMKDFCSUJPUQPR-UHFFFAOYSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
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-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 9110586) is [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is UMKDFCSUJPUQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c24-19(22-16-8-2-1-3-9-16)14-27-21(26)17-10-4-5-11-18(17)28-15-20(25)23-12-6-7-13-23/h4-5,10-11,16H,1-3,6-9,12-15H2,(H,22,24).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 404.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 9110586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).