3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile

C14H11BrN2O3S — CID 114761062

IUPAC3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2cccc(Br)c2=O)c1
InChIInChI=1S/C14H11BrN2O3S/c15-13-5-2-6-17(14(13)18)7-8-21(19,20)12-4-1-3-11(9-12)10-16/h1-6,9H,7-8H2
InChIKeyXODXOMXVVHQICW-UHFFFAOYSA-N
MW367.22 g/mol
LogP1.96
Rot. Bonds4

About 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile

3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile (PubChem CID 114761062) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
PubChem CID114761062
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2cccc(Br)c2=O)c1
InChIInChI=1S/C14H11BrN2O3S/c15-13-5-2-6-17(14(13)18)7-8-21(19,20)12-4-1-3-11(9-12)10-16/h1-6,9H,7-8H2
InChIKeyXODXOMXVVHQICW-UHFFFAOYSA-N
XLogP1.96
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
CID 114553464
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one
CID 106728623
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile (CID 114761062) is 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCn2cccc(Br)c2=O)c1.
What is the InChIKey of 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile?
The InChIKey is XODXOMXVVHQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-13-5-2-6-17(14(13)18)7-8-21(19,20)12-4-1-3-11(9-12)10-16/h1-6,9H,7-8H2.
What are the key properties of 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile?
3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile has a molecular weight of 367.22 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 114761062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).