4-methyl-1-(4-nitrophenyl)sulfonylpiperidine

C12H16N2O4S — CID 779388

IUPAC4-methyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N2O4S/c1-10-6-8-13(9-7-10)19(17,18)12-4-2-11(3-5-12)14(15)16/h2-5,10H,6-9H2,1H3
InChIKeyKMPYGZSGASXYPW-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.02
Rot. Bonds3

About 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine

4-methyl-1-(4-nitrophenyl)sulfonylpiperidine (PubChem CID 779388) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methyl-1-(4-nitrophenyl)sulfonylpiperidine
PubChem CID779388
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-methyl-1-(4-nitrophenyl)sulfonylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N2O4S/c1-10-6-8-13(9-7-10)19(17,18)12-4-2-11(3-5-12)14(15)16/h2-5,10H,6-9H2,1H3
InChIKeyKMPYGZSGASXYPW-UHFFFAOYSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine (CID 779388) is 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine is CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
The InChIKey is KMPYGZSGASXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-10-6-8-13(9-7-10)19(17,18)12-4-2-11(3-5-12)14(15)16/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine?
4-methyl-1-(4-nitrophenyl)sulfonylpiperidine has a molecular weight of 284.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 779388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).