3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone

C18H19NO3S — CID 26911087

IUPAC3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C18H19NO3S/c1-23(21,22)13-14-8-10-16(11-9-14)18(20)19-12-4-6-15-5-2-3-7-17(15)19/h2-3,5,7-11H,4,6,12-13H2,1H3
InChIKeyDENPMXPSWCJCDE-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.82
Rot. Bonds3

About 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 26911087) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
PubChem CID26911087
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C18H19NO3S/c1-23(21,22)13-14-8-10-16(11-9-14)18(20)19-12-4-6-15-5-2-3-7-17(15)19/h2-3,5,7-11H,4,6,12-13H2,1H3
InChIKeyDENPMXPSWCJCDE-UHFFFAOYSA-N
XLogP2.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
[4-(benzenesulfonylmethyl)phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873828
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 18134740
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10591515
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26910884
N-butyl-4-(3,4-dihydro-2H-quinoline-1-carbonyl)benzamide
CID 109043735

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone (CID 26911087) is 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is DENPMXPSWCJCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-23(21,22)13-14-8-10-16(11-9-14)18(20)19-12-4-6-15-5-2-3-7-17(15)19/h2-3,5,7-11H,4,6,12-13H2,1H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 329.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 26911087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).