4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine

C17H18N2O7S — CID 4225229

IUPAC4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
SMILESCOc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H18N2O7S/c1-24-14-3-2-4-15(12-14)26-16-6-5-13(19(20)21)11-17(16)27(22,23)18-7-9-25-10-8-18/h2-6,11-12H,7-10H2,1H3
InChIKeyNKHGBQAZRZZHGZ-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.42
Rot. Bonds6

About 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine

4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine (PubChem CID 4225229) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
PubChem CID4225229
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
SMILESCOc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H18N2O7S/c1-24-14-3-2-4-15(12-14)26-16-6-5-13(19(20)21)11-17(16)27(22,23)18-7-9-25-10-8-18/h2-6,11-12H,7-10H2,1H3
InChIKeyNKHGBQAZRZZHGZ-UHFFFAOYSA-N
XLogP2.42
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine (CID 4225229) is 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine is COc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine?
The InChIKey is NKHGBQAZRZZHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-24-14-3-2-4-15(12-14)26-16-6-5-13(19(20)21)11-17(16)27(22,23)18-7-9-25-10-8-18/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine?
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine has a molecular weight of 394.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4225229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).