[2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C16H21ClN2O5S — CID 2432990

IUPAC[2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H21ClN2O5S/c1-2-7-18-15(20)11-24-16(21)12-5-6-13(17)14(10-12)25(22,23)19-8-3-4-9-19/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,20)
InChIKeyNZVNWHVMUMWAPE-UHFFFAOYSA-N
MW388.87 g/mol
LogP1.81
Rot. Bonds7

About [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2432990) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2432990
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Name[2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H21ClN2O5S/c1-2-7-18-15(20)11-24-16(21)12-5-6-13(17)14(10-12)25(22,23)19-8-3-4-9-19/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,20)
InChIKeyNZVNWHVMUMWAPE-UHFFFAOYSA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2432990) is [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is CCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NZVNWHVMUMWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-2-7-18-15(20)11-24-16(21)12-5-6-13(17)14(10-12)25(22,23)19-8-3-4-9-19/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 388.87 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2432990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).