2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C23H24N2O7S — CID 26462652

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1
InChIInChI=1S/C23H24N2O7S/c1-15-13-24(14-16(2)32-15)33(29,30)18-7-5-6-17(12-18)23(28)31-11-10-25-21(26)19-8-3-4-9-20(19)22(25)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3/t15-,16+
InChIKeyPBLICBPHKGCVAP-IYBDPMFKSA-N
MW472.52 g/mol
LogP1.94
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 26462652) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID26462652
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1
InChIInChI=1S/C23H24N2O7S/c1-15-13-24(14-16(2)32-15)33(29,30)18-7-5-6-17(12-18)23(28)31-11-10-25-21(26)19-8-3-4-9-20(19)22(25)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3/t15-,16+
InChIKeyPBLICBPHKGCVAP-IYBDPMFKSA-N
XLogP1.94
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23935542
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 26462652) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)C[C@H](C)O1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is PBLICBPHKGCVAP-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-15-13-24(14-16(2)32-15)33(29,30)18-7-5-6-17(12-18)23(28)31-11-10-25-21(26)19-8-3-4-9-20(19)22(25)27/h3-9,12,15-16H,10-11,13-14H2,1-2H3/t15-,16+.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 472.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 26462652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).