6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine

C14H14N2O5S — CID 135303961

IUPAC6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)CCc2ccccc2)n1
InChIInChI=1S/C14H14N2O5S/c1-21-13-8-7-12(16(17)18)14(15-13)22(19,20)10-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyAOPXJIOXDLWYSD-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.01
Rot. Bonds6

About 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine

6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine (PubChem CID 135303961) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine
PubChem CID135303961
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)CCc2ccccc2)n1
InChIInChI=1S/C14H14N2O5S/c1-21-13-8-7-12(16(17)18)14(15-13)22(19,20)10-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3
InChIKeyAOPXJIOXDLWYSD-UHFFFAOYSA-N
XLogP2.01
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.01
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'}

Analyze 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine 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 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine?
The IUPAC name of 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine (CID 135303961) is 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)CCc2ccccc2)n1.
What is the InChIKey of 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine?
The InChIKey is AOPXJIOXDLWYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-21-13-8-7-12(16(17)18)14(15-13)22(19,20)10-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3.
What are the key properties of 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine?
6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine has a molecular weight of 322.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-2-(2-phenylethylsulfonyl)pyridine is sourced from PubChem (CID 135303961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).