1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine

C12H16N2O5S — CID 2945682

IUPAC1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-19-12-6-5-10(9-11(12)14(15)16)20(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyKSNCXVFNNAPSDE-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.78
Rot. Bonds4

About 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine

1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine (PubChem CID 2945682) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
PubChem CID2945682
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-19-12-6-5-10(9-11(12)14(15)16)20(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyKSNCXVFNNAPSDE-UHFFFAOYSA-N
XLogP1.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-methoxy-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-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine (CID 2945682) is 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine is COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is KSNCXVFNNAPSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-12-6-5-10(9-11(12)14(15)16)20(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 300.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 2945682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).