4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine

C13H17FN2O5S — CID 567611

IUPAC4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCCN2CCOCC2)ccc1F
InChIInChI=1S/C13H17FN2O5S/c14-12-3-2-11(10-13(12)16(17)18)22(19,20)9-1-4-15-5-7-21-8-6-15/h2-3,10H,1,4-9H2
InChIKeyIEHAEFFWCRXYSF-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.23
Rot. Bonds6

About 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine

4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine (PubChem CID 567611) has the molecular formula C13H17FN2O5S and a molecular weight of 332.35 g/mol. Its IUPAC name is 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine.

Molecular Properties

Compound Name4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine
PubChem CID567611
Molecular FormulaC13H17FN2O5S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCCN2CCOCC2)ccc1F
InChIInChI=1S/C13H17FN2O5S/c14-12-3-2-11(10-13(12)16(17)18)22(19,20)9-1-4-15-5-7-21-8-6-15/h2-3,10H,1,4-9H2
InChIKeyIEHAEFFWCRXYSF-UHFFFAOYSA-N
XLogP1.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine?
The IUPAC name of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine (CID 567611) is 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine.
What is the SMILES notation for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine?
The canonical SMILES for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine is O=[N+]([O-])c1cc(S(=O)(=O)CCCN2CCOCC2)ccc1F.
What is the InChIKey of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine?
The InChIKey is IEHAEFFWCRXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S/c14-12-3-2-11(10-13(12)16(17)18)22(19,20)9-1-4-15-5-7-21-8-6-15/h2-3,10H,1,4-9H2.
What are the key properties of 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine?
4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine has a molecular weight of 332.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-3-nitrophenyl)sulfonylpropyl]morpholine is sourced from PubChem (CID 567611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).