1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline

C17H18BrNO3S — CID 31324854

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(S(=O)(=O)N2CCCc3cc(C)ccc32)cc1Br
InChIInChI=1S/C17H18BrNO3S/c1-12-5-7-16-13(10-12)4-3-9-19(16)23(20,21)14-6-8-17(22-2)15(18)11-14/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyRMBKJCMUOWRCLJ-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.91
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline

1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline (PubChem CID 31324854) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
PubChem CID31324854
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(S(=O)(=O)N2CCCc3cc(C)ccc32)cc1Br
InChIInChI=1S/C17H18BrNO3S/c1-12-5-7-16-13(10-12)4-3-9-19(16)23(20,21)14-6-8-17(22-2)15(18)11-14/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyRMBKJCMUOWRCLJ-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)sulfonyl-8-methoxy-3,4-dihydro-2H-quinoline
CID 38750679
4-methoxy-3-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 43955843
1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 110714208
3,4-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16825758
1-(5-bromothiophen-2-yl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
CID 22205745
5-fluoro-2-methoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 43955848
1-(bromomethylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 83093286
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
5-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1-methyl-3H-indol-2-one
CID 24602697
methyl 2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
CID 51170271

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline (CID 31324854) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline is COc1ccc(S(=O)(=O)N2CCCc3cc(C)ccc32)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is RMBKJCMUOWRCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12-5-7-16-13(10-12)4-3-9-19(16)23(20,21)14-6-8-17(22-2)15(18)11-14/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline?
1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 396.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 31324854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).