2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile

C18H16N2O3S — CID 110737760

IUPAC2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
SMILESCC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H16N2O3S/c1-13(21)14-8-9-17-15(11-14)6-4-10-20(17)24(22,23)18-7-3-2-5-16(18)12-19/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyQQPNLFNLCLFVQC-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.90
Rot. Bonds3

About 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile

2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile (PubChem CID 110737760) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
PubChem CID110737760
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
SMILESCC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H16N2O3S/c1-13(21)14-8-9-17-15(11-14)6-4-10-20(17)24(22,23)18-7-3-2-5-16(18)12-19/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyQQPNLFNLCLFVQC-UHFFFAOYSA-N
XLogP2.90
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
2-[(6-methyl-4-oxo-2,3-dihydroquinolin-1-yl)sulfonyl]benzonitrile
CID 110634944
1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
methyl 2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
CID 51170271
2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24561374
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
N-(3-chloro-4-cyanophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 26700840
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
2-[(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
CID 110709564

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile (CID 110737760) is 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile is CC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile?
The InChIKey is QQPNLFNLCLFVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13(21)14-8-9-17-15(11-14)6-4-10-20(17)24(22,23)18-7-3-2-5-16(18)12-19/h2-3,5,7-9,11H,4,6,10H2,1H3.
What are the key properties of 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile?
2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile has a molecular weight of 340.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 110737760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).