1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine

C17H16F2N2O5S — CID 39743079

IUPAC1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O5S/c18-12-4-6-16(14(19)10-12)26-17-7-5-13(11-15(17)21(22)23)27(24,25)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2
InChIKeyGWUQLKCFWJPSBZ-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine

1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine (PubChem CID 39743079) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
PubChem CID39743079
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O5S/c18-12-4-6-16(14(19)10-12)26-17-7-5-13(11-15(17)21(22)23)27(24,25)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2
InChIKeyGWUQLKCFWJPSBZ-UHFFFAOYSA-N
XLogP3.84
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
CID 52848180
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine (CID 39743079) is 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine?
The InChIKey is GWUQLKCFWJPSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c18-12-4-6-16(14(19)10-12)26-17-7-5-13(11-15(17)21(22)23)27(24,25)20-8-2-1-3-9-20/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine?
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine has a molecular weight of 398.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine is sourced from PubChem (CID 39743079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).