(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H25NO5S — CID 17451689

IUPAC(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1cccc(C)c1OC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C21H25NO5S/c1-14-6-5-7-15(2)20(14)27-21(23)18-8-10-19(11-9-18)28(24,25)22-12-16(3)26-17(4)13-22/h5-11,16-17H,12-13H2,1-4H3
InChIKeyFOSSKLXSDOHQAH-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.32
Rot. Bonds4

About (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 17451689) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID17451689
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1cccc(C)c1OC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C21H25NO5S/c1-14-6-5-7-15(2)20(14)27-21(23)18-8-10-19(11-9-18)28(24,25)22-12-16(3)26-17(4)13-22/h5-11,16-17H,12-13H2,1-4H3
InChIKeyFOSSKLXSDOHQAH-UHFFFAOYSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8779230
(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764453
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7913415
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
(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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 17451689) is (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is Cc1cccc(C)c1OC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is FOSSKLXSDOHQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-14-6-5-7-15(2)20(14)27-21(23)18-8-10-19(11-9-18)28(24,25)22-12-16(3)26-17(4)13-22/h5-11,16-17H,12-13H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 17451689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).