(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone

C18H18BrNO3S — CID 86887149

IUPAC(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
SMILESCc1cc(Br)cc2c1N(C(=O)c1ccc(S(C)(=O)=O)cc1)CCC2
InChIInChI=1S/C18H18BrNO3S/c1-12-10-15(19)11-14-4-3-9-20(17(12)14)18(21)13-5-7-16(8-6-13)24(2,22)23/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeySFHLEBJYXCSFHS-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.75
Rot. Bonds2

About (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone

(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone (PubChem CID 86887149) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
PubChem CID86887149
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
SMILESCc1cc(Br)cc2c1N(C(=O)c1ccc(S(C)(=O)=O)cc1)CCC2
InChIInChI=1S/C18H18BrNO3S/c1-12-10-15(19)11-14-4-3-9-20(17(12)14)18(21)13-5-7-16(8-6-13)24(2,22)23/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeySFHLEBJYXCSFHS-UHFFFAOYSA-N
XLogP3.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-cyclopentylsulfonylpropan-1-one
CID 86887076
(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(5-methylsulfonylfuran-2-yl)methanone
CID 86944569
(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 86887068
(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 86887108
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55481052
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323
(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-(3,4-dimethylphenyl)methanone
CID 112536983
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55873057
(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872666
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
[4-(benzenesulfonylmethyl)phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873828

Frequently Asked Questions

What is the IUPAC name of (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone?
The IUPAC name of (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone (CID 86887149) is (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone is Cc1cc(Br)cc2c1N(C(=O)c1ccc(S(C)(=O)=O)cc1)CCC2.
What is the InChIKey of (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone?
The InChIKey is SFHLEBJYXCSFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-12-10-15(19)11-14-4-3-9-20(17(12)14)18(21)13-5-7-16(8-6-13)24(2,22)23/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone?
(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone has a molecular weight of 408.32 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 86887149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).