3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine

C19H22N2O5S — CID 3115481

IUPAC3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1
InChIInChI=1S/C19H22N2O5S/c1-14-11-15(2)13-20(12-14)27(24,25)19-9-7-18(8-10-19)26-17-5-3-16(4-6-17)21(22)23/h3-10,14-15H,11-13H2,1-2H3
InChIKeyCQYRLCWWSVXWCF-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.05
Rot. Bonds5

About 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine

3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine (PubChem CID 3115481) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
PubChem CID3115481
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1
InChIInChI=1S/C19H22N2O5S/c1-14-11-15(2)13-20(12-14)27(24,25)19-9-7-18(8-10-19)26-17-5-3-16(4-6-17)21(22)23/h3-10,14-15H,11-13H2,1-2H3
InChIKeyCQYRLCWWSVXWCF-UHFFFAOYSA-N
XLogP4.05
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.05
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 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine (CID 3115481) is 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine is CC1CC(C)CN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C1.
What is the InChIKey of 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
The InChIKey is CQYRLCWWSVXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-11-15(2)13-20(12-14)27(24,25)19-9-7-18(8-10-19)26-17-5-3-16(4-6-17)21(22)23/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine?
3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine has a molecular weight of 390.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-(4-nitrophenoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 3115481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).