[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C16H21ClN2O6S — CID 4564621

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O6S/c1-19(26(22,23)14-6-4-12(17)5-7-14)10-16(21)25-11-15(20)18-9-13-3-2-8-24-13/h4-7,13H,2-3,8-11H2,1H3,(H,18,20)
InChIKeyFGOUGDIBYPCCDZ-UHFFFAOYSA-N
MW404.87 g/mol
LogP0.80
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 4564621) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID4564621
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O6S/c1-19(26(22,23)14-6-4-12(17)5-7-14)10-16(21)25-11-15(20)18-9-13-3-2-8-24-13/h4-7,13H,2-3,8-11H2,1H3,(H,18,20)
InChIKeyFGOUGDIBYPCCDZ-UHFFFAOYSA-N
XLogP0.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 4564621) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCC(=O)NCC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is FGOUGDIBYPCCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O6S/c1-19(26(22,23)14-6-4-12(17)5-7-14)10-16(21)25-11-15(20)18-9-13-3-2-8-24-13/h4-7,13H,2-3,8-11H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 404.87 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 4564621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).