3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile

C13H10ClN3O3S — CID 114561547

IUPAC3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2ccnc(Cl)c2=O)c1
InChIInChI=1S/C13H10ClN3O3S/c14-12-13(18)17(5-4-16-12)6-7-21(19,20)11-3-1-2-10(8-11)9-15/h1-5,8H,6-7H2
InChIKeyYTQZMWHWTIWTFU-UHFFFAOYSA-N
MW323.76 g/mol
LogP1.24
Rot. Bonds4

About 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile

3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 114561547) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
PubChem CID114561547
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2ccnc(Cl)c2=O)c1
InChIInChI=1S/C13H10ClN3O3S/c14-12-13(18)17(5-4-16-12)6-7-21(19,20)11-3-1-2-10(8-11)9-15/h1-5,8H,6-7H2
InChIKeyYTQZMWHWTIWTFU-UHFFFAOYSA-N
XLogP1.24
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
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4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
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3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
CID 114553464
3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 84590118
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
4-[2-[2-(cyanomethyl)imidazol-1-yl]ethylsulfonyl]benzonitrile
CID 75432632
3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]benzonitrile
CID 62982275
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile (CID 114561547) is 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCn2ccnc(Cl)c2=O)c1.
What is the InChIKey of 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is YTQZMWHWTIWTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-12-13(18)17(5-4-16-12)6-7-21(19,20)11-3-1-2-10(8-11)9-15/h1-5,8H,6-7H2.
What are the key properties of 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile?
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 323.76 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 114561547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).