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

C14H14N2O5S — CID 135304256

IUPAC6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(C)cc2)n1
InChIInChI=1S/C14H14N2O5S/c1-10-3-5-11(6-4-10)9-22(19,20)14-12(16(17)18)7-8-13(15-14)21-2/h3-8H,9H2,1-2H3
InChIKeyGILHULCPDTWIPH-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.28
Rot. Bonds5

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

6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine (PubChem CID 135304256) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine.

Molecular Properties

Compound Name6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine
PubChem CID135304256
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(C)cc2)n1
InChIInChI=1S/C14H14N2O5S/c1-10-3-5-11(6-4-10)9-22(19,20)14-12(16(17)18)7-8-13(15-14)21-2/h3-8H,9H2,1-2H3
InChIKeyGILHULCPDTWIPH-UHFFFAOYSA-N
XLogP2.28
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.28
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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Related Compounds

CID 2801236
CID 2801236
CID 2801235
CID 2801235
CID 142411378
CID 142411378
CID 142411397
CID 142411397
CID 142411400
CID 142411400
CID 135303954
CID 135303954
CID 135303957
CID 135303957
CID 135303958
CID 135303958
CID 135303961
CID 135303961
CID 135303963
CID 135303963
CID 135303965
CID 135303965
CID 135303974
CID 135303974

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine?
The IUPAC name of 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine (CID 135304256) is 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine.
What is the SMILES notation for 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine?
The canonical SMILES for 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(C)cc2)n1.
What is the InChIKey of 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine?
The InChIKey is GILHULCPDTWIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-10-3-5-11(6-4-10)9-22(19,20)14-12(16(17)18)7-8-13(15-14)21-2/h3-8H,9H2,1-2H3.
What are the key properties of 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine?
6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine has a molecular weight of 322.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(4-methylphenyl)methylsulfonyl]-3-nitropyridine is sourced from PubChem (CID 135304256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).