2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate

C21H25NO6S2 — CID 55448464

IUPAC2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25NO6S2/c1-17(29-19-5-3-2-4-6-19)21(23)28-16-15-27-18-7-9-20(10-8-18)30(24,25)22-11-13-26-14-12-22/h2-10,17H,11-16H2,1H3
InChIKeyXOYQNMSNJRWIRB-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.81
Rot. Bonds9

About 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate

2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate (PubChem CID 55448464) has the molecular formula C21H25NO6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate
PubChem CID55448464
Molecular FormulaC21H25NO6S2
Molecular Weight451.57 g/mol
Exact Mass451.11
IUPAC Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25NO6S2/c1-17(29-19-5-3-2-4-6-19)21(23)28-16-15-27-18-7-9-20(10-8-18)30(24,25)22-11-13-26-14-12-22/h2-10,17H,11-16H2,1H3
InChIKeyXOYQNMSNJRWIRB-UHFFFAOYSA-N
XLogP2.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate?
The IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate (CID 55448464) is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate is CC(Sc1ccccc1)C(=O)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate?
The InChIKey is XOYQNMSNJRWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S2/c1-17(29-19-5-3-2-4-6-19)21(23)28-16-15-27-18-7-9-20(10-8-18)30(24,25)22-11-13-26-14-12-22/h2-10,17H,11-16H2,1H3.
What are the key properties of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate?
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate has a molecular weight of 451.57 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-phenylsulfanylpropanoate is sourced from PubChem (CID 55448464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).