3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile

C19H20N2O2S — CID 75468333

IUPAC3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile
SMILESCCC1CCc2ccccc2N1S(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C19H20N2O2S/c1-3-17-11-10-16-6-4-5-7-18(16)21(17)24(22,23)19-12-15(13-20)9-8-14(19)2/h4-9,12,17H,3,10-11H2,1-2H3
InChIKeyIRLCNLGYGWDPDQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.79
Rot. Bonds3

About 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile

3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile (PubChem CID 75468333) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile
PubChem CID75468333
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile
SMILESCCC1CCc2ccccc2N1S(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C19H20N2O2S/c1-3-17-11-10-16-6-4-5-7-18(16)21(17)24(22,23)19-12-15(13-20)9-8-14(19)2/h4-9,12,17H,3,10-11H2,1-2H3
InChIKeyIRLCNLGYGWDPDQ-UHFFFAOYSA-N
XLogP3.79
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile (CID 75468333) is 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile is CCC1CCc2ccccc2N1S(=O)(=O)c1cc(C#N)ccc1C.
What is the InChIKey of 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile?
The InChIKey is IRLCNLGYGWDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-17-11-10-16-6-4-5-7-18(16)21(17)24(22,23)19-12-15(13-20)9-8-14(19)2/h4-9,12,17H,3,10-11H2,1-2H3.
What are the key properties of 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile?
3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile has a molecular weight of 340.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile is sourced from PubChem (CID 75468333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).