3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile

C14H11BrN2O3S — CID 107396844

IUPAC3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCOc2ccc(Br)nc2)c1
InChIInChI=1S/C14H11BrN2O3S/c15-14-5-4-12(10-17-14)20-6-7-21(18,19)13-3-1-2-11(8-13)9-16/h1-5,8,10H,6-7H2
InChIKeyWRKQTXFWVYPYBL-UHFFFAOYSA-N
MW367.22 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile

3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile (PubChem CID 107396844) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
PubChem CID107396844
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCOc2ccc(Br)nc2)c1
InChIInChI=1S/C14H11BrN2O3S/c15-14-5-4-12(10-17-14)20-6-7-21(18,19)13-3-1-2-11(8-13)9-16/h1-5,8,10H,6-7H2
InChIKeyWRKQTXFWVYPYBL-UHFFFAOYSA-N
XLogP2.57
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile (CID 107396844) is 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCOc2ccc(Br)nc2)c1.
What is the InChIKey of 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile?
The InChIKey is WRKQTXFWVYPYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-14-5-4-12(10-17-14)20-6-7-21(18,19)13-3-1-2-11(8-13)9-16/h1-5,8,10H,6-7H2.
What are the key properties of 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile?
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile has a molecular weight of 367.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 107396844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).