2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine

C13H20N2O5S2 — CID 167810078

IUPAC2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
SMILESCCOCC1CCCCN1c1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S2/c1-3-20-9-10-6-4-5-7-14(10)13-11(15(16)17)8-12(21-13)22(2,18)19/h8,10H,3-7,9H2,1-2H3
InChIKeyFGIPVQSYMJFUAY-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.46
Rot. Bonds6

About 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine

2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine (PubChem CID 167810078) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine.

Molecular Properties

Compound Name2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
PubChem CID167810078
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC Name2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
SMILESCCOCC1CCCCN1c1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S2/c1-3-20-9-10-6-4-5-7-14(10)13-11(15(16)17)8-12(21-13)22(2,18)19/h8,10H,3-7,9H2,1-2H3
InChIKeyFGIPVQSYMJFUAY-UHFFFAOYSA-N
XLogP2.46
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The IUPAC name of 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine (CID 167810078) is 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine.
What is the SMILES notation for 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The canonical SMILES for 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine is CCOCC1CCCCN1c1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The InChIKey is FGIPVQSYMJFUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-3-20-9-10-6-4-5-7-14(10)13-11(15(16)17)8-12(21-13)22(2,18)19/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine has a molecular weight of 348.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine is sourced from PubChem (CID 167810078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).