2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine

C13H11ClN2O5S — CID 142411373

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2O5S/c1-21-12-7-6-11(16(17)18)13(15-12)22(19,20)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyQHQPQWGEJRXMIV-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.63
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine

2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine (PubChem CID 142411373) has the molecular formula C13H11ClN2O5S and a molecular weight of 342.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine
PubChem CID142411373
Molecular FormulaC13H11ClN2O5S
Molecular Weight342.76 g/mol
Exact Mass342.01
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2O5S/c1-21-12-7-6-11(16(17)18)13(15-12)22(19,20)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyQHQPQWGEJRXMIV-UHFFFAOYSA-N
XLogP2.63
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine (CID 142411373) is 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine?
The InChIKey is QHQPQWGEJRXMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5S/c1-21-12-7-6-11(16(17)18)13(15-12)22(19,20)8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine?
2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine has a molecular weight of 342.76 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-6-methoxy-3-nitropyridine is sourced from PubChem (CID 142411373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).