2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine

C14H20N2O4S — CID 75872721

IUPAC2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
SMILESCCC1CCCCN1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4S/c1-2-13-5-3-4-10-15(13)21(19,20)11-12-6-8-14(9-7-12)16(17)18/h6-9,13H,2-5,10-11H2,1H3
InChIKeyXGVPXTQRRKYIAO-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.69
Rot. Bonds5

About 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine

2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine (PubChem CID 75872721) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
PubChem CID75872721
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
SMILESCCC1CCCCN1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4S/c1-2-13-5-3-4-10-15(13)21(19,20)11-12-6-8-14(9-7-12)16(17)18/h6-9,13H,2-5,10-11H2,1H3
InChIKeyXGVPXTQRRKYIAO-UHFFFAOYSA-N
XLogP2.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[4-[(2-ethylpyrrolidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 54885835
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
2-(4-ethoxyphenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
CID 55544400
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119975090
2-(4-fluorophenyl)-1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine
CID 55599013
4-[1-[(4-nitrophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 51077680
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119975089
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
N-[[1-[(4-ethylphenyl)methylsulfonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 136532112

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine?
The IUPAC name of 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine (CID 75872721) is 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine?
The canonical SMILES for 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine is CCC1CCCCN1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine?
The InChIKey is XGVPXTQRRKYIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-13-5-3-4-10-15(13)21(19,20)11-12-6-8-14(9-7-12)16(17)18/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine?
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine has a molecular weight of 312.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 75872721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).