3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile

C16H11ClN4O2S — CID 122690760

IUPAC3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)cc1Nc1cc(Cl)c2nccnc2c1
InChIInChI=1S/C16H11ClN4O2S/c1-24(22,23)15-3-2-10(9-18)6-13(15)21-11-7-12(17)16-14(8-11)19-4-5-20-16/h2-8,21H,1H3
InChIKeyDYQJYBFUSDFKOC-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.30
Rot. Bonds3

About 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile

3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile (PubChem CID 122690760) has the molecular formula C16H11ClN4O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile
PubChem CID122690760
Molecular FormulaC16H11ClN4O2S
Molecular Weight358.81 g/mol
Exact Mass358.03
IUPAC Name3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)cc1Nc1cc(Cl)c2nccnc2c1
InChIInChI=1S/C16H11ClN4O2S/c1-24(22,23)15-3-2-10(9-18)6-13(15)21-11-7-12(17)16-14(8-11)19-4-5-20-16/h2-8,21H,1H3
InChIKeyDYQJYBFUSDFKOC-UHFFFAOYSA-N
XLogP3.30
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dichloropyrimidin-4-yl)amino]-4-propan-2-ylsulfonylbenzonitrile
CID 155291869
8-(3-ethylphenyl)-N-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
CID 122690803
N-(3-chloropyrazin-2-yl)-4-cyano-2-methylbenzenesulfonamide
CID 106999202
2-chloro-N-(3-chloro-2-methyl-4-pyridinyl)-4-cyanobenzenesulfonamide
CID 75523599
4-methyl-2-[7-[(4-methylsulfonyl-3-pyridinyl)amino]quinoxalin-5-yl]benzamide
CID 122690807
4-tert-butyl-3-methylsulfonylbenzonitrile
CID 126549297
2-chloro-5-cyano-N-pyrazin-2-ylbenzenesulfonamide
CID 80704266
2-chloro-5-cyano-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 80703875
2-chloro-5-cyano-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114387982
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
CID 176791300
2-chloro-N-(3-chloro-4-methylphenyl)-5-cyanobenzenesulfonamide
CID 80696837

Frequently Asked Questions

What is the IUPAC name of 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile?
The IUPAC name of 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile (CID 122690760) is 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile?
The canonical SMILES for 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(C#N)cc1Nc1cc(Cl)c2nccnc2c1.
What is the InChIKey of 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile?
The InChIKey is DYQJYBFUSDFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2S/c1-24(22,23)15-3-2-10(9-18)6-13(15)21-11-7-12(17)16-14(8-11)19-4-5-20-16/h2-8,21H,1H3.
What are the key properties of 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile?
3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile has a molecular weight of 358.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 122690760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).