2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate

C21H25NO6S — CID 4796417

IUPAC2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(C)c1OCCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25NO6S/c1-16-5-3-6-17(2)20(16)27-13-14-28-21(23)18-7-4-8-19(15-18)29(24,25)22-9-11-26-12-10-22/h3-8,15H,9-14H2,1-2H3
InChIKeyLJQBJQXDHKAVCJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.56
Rot. Bonds7

About 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate

2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4796417) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID4796417
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(C)c1OCCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25NO6S/c1-16-5-3-6-17(2)20(16)27-13-14-28-21(23)18-7-4-8-19(15-18)29(24,25)22-9-11-26-12-10-22/h3-8,15H,9-14H2,1-2H3
InChIKeyLJQBJQXDHKAVCJ-UHFFFAOYSA-N
XLogP2.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 8857900
CID 8857900
CID 9337786
CID 9337786
CID 1242715
CID 1242715
CID 1315417
CID 1315417
CID 2572948
CID 2572948
CID 2631185
CID 2631185
CID 2640648
CID 2640648
CID 2640663
CID 2640663
CID 3952581
CID 3952581
CID 7438553
CID 7438553
CID 9106949
CID 9106949
CID 16229063
CID 16229063

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate (CID 4796417) is 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate is Cc1cccc(C)c1OCCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LJQBJQXDHKAVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-16-5-3-6-17(2)20(16)27-13-14-28-21(23)18-7-4-8-19(15-18)29(24,25)22-9-11-26-12-10-22/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate?
2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 419.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4796417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).