4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

C15H22N2O5S — CID 133413985

IUPAC4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCCOCC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O5S/c1-3-22-11-12-7-9-16(10-8-12)13-5-4-6-14(23(2,20)21)15(13)17(18)19/h4-6,12H,3,7-11H2,1-2H3
InChIKeyDQERPEXNIFLVGI-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.25
Rot. Bonds6

About 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133413985) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133413985
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCCOCC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O5S/c1-3-22-11-12-7-9-16(10-8-12)13-5-4-6-14(23(2,20)21)15(13)17(18)19/h4-6,12H,3,7-11H2,1-2H3
InChIKeyDQERPEXNIFLVGI-UHFFFAOYSA-N
XLogP2.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.25
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-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
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
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
CID 82000280
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 133393844
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (CID 133413985) is 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is CCOCC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is DQERPEXNIFLVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-3-22-11-12-7-9-16(10-8-12)13-5-4-6-14(23(2,20)21)15(13)17(18)19/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 342.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133413985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).