4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

C20H24N2O5S — CID 133393881

IUPAC4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCOc1ccc(CC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-27-17-8-6-15(7-9-17)14-16-10-12-21(13-11-16)18-4-3-5-19(28(2,25)26)20(18)22(23)24/h3-9,16H,10-14H2,1-2H3
InChIKeyYRKKIESHSLHOKP-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.47
Rot. Bonds6

About 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133393881) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133393881
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCOc1ccc(CC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-27-17-8-6-15(7-9-17)14-16-10-12-21(13-11-16)18-4-3-5-19(28(2,25)26)20(18)22(23)24/h3-9,16H,10-14H2,1-2H3
InChIKeyYRKKIESHSLHOKP-UHFFFAOYSA-N
XLogP3.47
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133393815
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
1-(3-fluorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine
CID 46086751

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (CID 133393881) is 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is COc1ccc(CC2CCN(c3cccc(S(C)(=O)=O)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is YRKKIESHSLHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-27-17-8-6-15(7-9-17)14-16-10-12-21(13-11-16)18-4-3-5-19(28(2,25)26)20(18)22(23)24/h3-9,16H,10-14H2,1-2H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 404.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133393881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).