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

C12H18N2O5S2 — CID 133441527

IUPAC3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
SMILESCOCC1CCCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N2O5S2/c1-19-8-9-4-3-5-13(7-9)12-10(14(15)16)6-11(20-12)21(2,17)18/h6,9H,3-5,7-8H2,1-2H3
InChIKeyDKCNYSQCICOBOW-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.92
Rot. Bonds5

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

3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine (PubChem CID 133441527) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine.

Molecular Properties

Compound Name3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
PubChem CID133441527
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
SMILESCOCC1CCCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N2O5S2/c1-19-8-9-4-3-5-13(7-9)12-10(14(15)16)6-11(20-12)21(2,17)18/h6,9H,3-5,7-8H2,1-2H3
InChIKeyDKCNYSQCICOBOW-UHFFFAOYSA-N
XLogP1.92
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.92
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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Related Compounds

(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
CID 133430803
2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 167810078
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
2-(4-methoxyphenyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidine
CID 133440475
5-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 80730719
2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine
CID 99794916
2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
CID 133440701
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The IUPAC name of 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine (CID 133441527) is 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine.
What is the SMILES notation for 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The canonical SMILES for 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine is COCC1CCCN(c2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
The InChIKey is DKCNYSQCICOBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-19-8-9-4-3-5-13(7-9)12-10(14(15)16)6-11(20-12)21(2,17)18/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine?
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine has a molecular weight of 334.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine is sourced from PubChem (CID 133441527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).