[2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H22N2O5S — CID 2346668

IUPAC[2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1
InChIInChI=1S/C20H22N2O5S/c23-19(21-14-16-6-2-1-3-7-16)15-27-20(24)17-8-10-18(11-9-17)28(25,26)22-12-4-5-13-22/h1-3,6-11H,4-5,12-15H2,(H,21,23)
InChIKeyOZNVHGOFIHLWHL-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.94
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2346668) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2346668
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1
InChIInChI=1S/C20H22N2O5S/c23-19(21-14-16-6-2-1-3-7-16)15-27-20(24)17-8-10-18(11-9-17)28(25,26)22-12-4-5-13-22/h1-3,6-11H,4-5,12-15H2,(H,21,23)
InChIKeyOZNVHGOFIHLWHL-UHFFFAOYSA-N
XLogP1.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2346668) is [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OZNVHGOFIHLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-19(21-14-16-6-2-1-3-7-16)15-27-20(24)17-8-10-18(11-9-17)28(25,26)22-12-4-5-13-22/h1-3,6-11H,4-5,12-15H2,(H,21,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2346668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).