4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine

C16H20N4O4S — CID 90494802

IUPAC4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCc1nccn1CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N4O4S/c1-13-17-8-11-18(13)12-14-6-9-19(10-7-14)25(23,24)16-5-3-2-4-15(16)20(21)22/h2-5,8,11,14H,6-7,9-10,12H2,1H3
InChIKeyURXAXBQYLJHMAP-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.20
Rot. Bonds5

About 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine

4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine (PubChem CID 90494802) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
PubChem CID90494802
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
SMILESCc1nccn1CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N4O4S/c1-13-17-8-11-18(13)12-14-6-9-19(10-7-14)25(23,24)16-5-3-2-4-15(16)20(21)22/h2-5,8,11,14H,6-7,9-10,12H2,1H3
InChIKeyURXAXBQYLJHMAP-UHFFFAOYSA-N
XLogP2.20
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.20
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-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 90494818
2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 121162803
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
1-(5-ethylthiophen-2-yl)sulfonyl-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 90494813
1-[(4-fluorophenyl)methylsulfonyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
CID 71781160

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine (CID 90494802) is 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine is Cc1nccn1CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine?
The InChIKey is URXAXBQYLJHMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-13-17-8-11-18(13)12-14-6-9-19(10-7-14)25(23,24)16-5-3-2-4-15(16)20(21)22/h2-5,8,11,14H,6-7,9-10,12H2,1H3.
What are the key properties of 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine?
4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine has a molecular weight of 364.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 90494802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).