1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine

C14H20N2O4S — CID 2849274

IUPAC1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-10-9-11(2)14(12(3)13(10)16(17)18)21(19,20)15-7-5-4-6-8-15/h9H,4-8H2,1-3H3
InChIKeyXRHCTPHTDBKVIJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.69
Rot. Bonds3

About 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine

1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 2849274) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID2849274
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4S/c1-10-9-11(2)14(12(3)13(10)16(17)18)21(19,20)15-7-5-4-6-8-15/h9H,4-8H2,1-3H3
InChIKeyXRHCTPHTDBKVIJ-UHFFFAOYSA-N
XLogP2.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine (CID 2849274) is 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine is Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is XRHCTPHTDBKVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-9-11(2)14(12(3)13(10)16(17)18)21(19,20)15-7-5-4-6-8-15/h9H,4-8H2,1-3H3.
What are the key properties of 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine?
1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 312.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethyl-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 2849274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).