4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine

C18H20N2O5S — CID 1379353

IUPAC4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C18H20N2O5S/c1-14-10-12-19(13-11-14)26(23,24)18-8-6-17(7-9-18)25-16-4-2-15(3-5-16)20(21)22/h2-9,14H,10-13H2,1H3
InChIKeyAEWGPQMCYWKKAB-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.81
Rot. Bonds5

About 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine

4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine (PubChem CID 1379353) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
PubChem CID1379353
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C18H20N2O5S/c1-14-10-12-19(13-11-14)26(23,24)18-8-6-17(7-9-18)25-16-4-2-15(3-5-16)20(21)22/h2-9,14H,10-13H2,1H3
InChIKeyAEWGPQMCYWKKAB-UHFFFAOYSA-N
XLogP3.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine (CID 1379353) is 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The InChIKey is AEWGPQMCYWKKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-14-10-12-19(13-11-14)26(23,24)18-8-6-17(7-9-18)25-16-4-2-15(3-5-16)20(21)22/h2-9,14H,10-13H2,1H3.
What are the key properties of 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine has a molecular weight of 376.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 1379353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).