4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine

C22H27F2NO5S2 — CID 59750801

IUPAC4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine
SMILESCS(=O)(=O)CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H27F2NO5S2/c1-31(26,27)15-3-2-4-22(20-16-17(23)5-10-21(20)24)32(28,29)19-8-6-18(7-9-19)25-11-13-30-14-12-25/h5-10,16,22H,2-4,11-15H2,1H3
InChIKeyXRXRPJUUXZCWLJ-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.53
Rot. Bonds9

About 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine

4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine (PubChem CID 59750801) has the molecular formula C22H27F2NO5S2 and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine
PubChem CID59750801
Molecular FormulaC22H27F2NO5S2
Molecular Weight487.59 g/mol
Exact Mass487.13
IUPAC Name4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine
SMILESCS(=O)(=O)CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H27F2NO5S2/c1-31(26,27)15-3-2-4-22(20-16-17(23)5-10-21(20)24)32(28,29)19-8-6-18(7-9-19)25-11-13-30-14-12-25/h5-10,16,22H,2-4,11-15H2,1H3
InChIKeyXRXRPJUUXZCWLJ-UHFFFAOYSA-N
XLogP3.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine?
The IUPAC name of 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine (CID 59750801) is 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine.
What is the SMILES notation for 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine?
The canonical SMILES for 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine is CS(=O)(=O)CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine?
The InChIKey is XRXRPJUUXZCWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO5S2/c1-31(26,27)15-3-2-4-22(20-16-17(23)5-10-21(20)24)32(28,29)19-8-6-18(7-9-19)25-11-13-30-14-12-25/h5-10,16,22H,2-4,11-15H2,1H3.
What are the key properties of 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine?
4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine has a molecular weight of 487.59 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylphenyl]morpholine is sourced from PubChem (CID 59750801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).