3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

C16H20N4O4S — CID 133414420

IUPAC3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1n1ccnc1
InChIInChI=1S/C16H20N4O4S/c1-12-6-8-18(10-14(12)19-9-7-17-11-19)13-4-3-5-15(25(2,23)24)16(13)20(21)22/h3-5,7,9,11-12,14H,6,8,10H2,1-2H3
InChIKeyVTWSFKHLOCRPLA-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.28
Rot. Bonds4

About 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133414420) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133414420
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1n1ccnc1
InChIInChI=1S/C16H20N4O4S/c1-12-6-8-18(10-14(12)19-9-7-17-11-19)13-4-3-5-15(25(2,23)24)16(13)20(21)22/h3-5,7,9,11-12,14H,6,8,10H2,1-2H3
InChIKeyVTWSFKHLOCRPLA-UHFFFAOYSA-N
XLogP2.28
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.28
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

3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
1-(2,6-dichloro-4-nitrophenyl)-3-imidazol-1-yl-4-methylpiperidine
CID 133491389
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
6-(3-imidazol-1-yl-4-methylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 122054346
2-(furan-2-yl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133414362
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133415864
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (CID 133414420) is 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is CC1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is VTWSFKHLOCRPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-12-6-8-18(10-14(12)19-9-7-17-11-19)13-4-3-5-15(25(2,23)24)16(13)20(21)22/h3-5,7,9,11-12,14H,6,8,10H2,1-2H3.
What are the key properties of 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 364.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-4-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133414420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).