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

C17H18N2O5S — CID 1101034

IUPAC1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c20-19(21)14-4-6-15(7-5-14)24-16-8-10-17(11-9-16)25(22,23)18-12-2-1-3-13-18/h4-11H,1-3,12-13H2
InChIKeyFBMRZUPLOAPHLO-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.56
Rot. Bonds5

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

1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine (PubChem CID 1101034) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
PubChem CID1101034
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C17H18N2O5S/c20-19(21)14-4-6-15(7-5-14)24-16-8-10-17(11-9-16)25(22,23)18-12-2-1-3-13-18/h4-11H,1-3,12-13H2
InChIKeyFBMRZUPLOAPHLO-UHFFFAOYSA-N
XLogP3.56
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.56
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 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine (CID 1101034) is 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine is O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The InChIKey is FBMRZUPLOAPHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-19(21)14-4-6-15(7-5-14)24-16-8-10-17(11-9-16)25(22,23)18-12-2-1-3-13-18/h4-11H,1-3,12-13H2.
What are the key properties of 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine has a molecular weight of 362.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 1101034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).