4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine

C18H19FN2O7S — CID 4814211

IUPAC4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESCOc1ccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C18H19FN2O7S/c1-26-17-4-2-13(10-15(17)19)12-28-18-5-3-14(11-16(18)21(22)23)29(24,25)20-6-8-27-9-7-20/h2-5,10-11H,6-9,12H2,1H3
InChIKeyJWORFOOUZLWSCL-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.34
Rot. Bonds7

About 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine

4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine (PubChem CID 4814211) has the molecular formula C18H19FN2O7S and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
PubChem CID4814211
Molecular FormulaC18H19FN2O7S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
SMILESCOc1ccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C18H19FN2O7S/c1-26-17-4-2-13(10-15(17)19)12-28-18-5-3-14(11-16(18)21(22)23)29(24,25)20-6-8-27-9-7-20/h2-5,10-11H,6-9,12H2,1H3
InChIKeyJWORFOOUZLWSCL-UHFFFAOYSA-N
XLogP2.34
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.34
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-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine (CID 4814211) is 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine is COc1ccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
The InChIKey is JWORFOOUZLWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O7S/c1-26-17-4-2-13(10-15(17)19)12-28-18-5-3-14(11-16(18)21(22)23)29(24,25)20-6-8-27-9-7-20/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine?
4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine has a molecular weight of 426.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 4814211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).