[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C20H27ClN2O7S — CID 42975530

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2Cl)CC(C)O1
InChIInChI=1S/C20H27ClN2O7S/c1-13-10-23(11-14(2)30-13)31(26,27)18-8-15(5-6-17(18)21)20(25)29-12-19(24)22-9-16-4-3-7-28-16/h5-6,8,13-14,16H,3-4,7,9-12H2,1-2H3,(H,22,24)
InChIKeyOLPOUPVRCFWSFF-UHFFFAOYSA-N
MW474.96 g/mol
LogP1.59
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 42975530) has the molecular formula C20H27ClN2O7S and a molecular weight of 474.96 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID42975530
Molecular FormulaC20H27ClN2O7S
Molecular Weight474.96 g/mol
Exact Mass474.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2Cl)CC(C)O1
InChIInChI=1S/C20H27ClN2O7S/c1-13-10-23(11-14(2)30-13)31(26,27)18-8-15(5-6-17(18)21)20(25)29-12-19(24)22-9-16-4-3-7-28-16/h5-6,8,13-14,16H,3-4,7,9-12H2,1-2H3,(H,22,24)
InChIKeyOLPOUPVRCFWSFF-UHFFFAOYSA-N
XLogP1.59
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
CID 25040907
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26918191
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
CID 98395159
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-(2-methylpropylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667112
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4832794
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 42975530) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NCC3CCCO3)ccc2Cl)CC(C)O1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is OLPOUPVRCFWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O7S/c1-13-10-23(11-14(2)30-13)31(26,27)18-8-15(5-6-17(18)21)20(25)29-12-19(24)22-9-16-4-3-7-28-16/h5-6,8,13-14,16H,3-4,7,9-12H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 474.96 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 42975530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).