methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate

C18H18BrNO5S — CID 71865336

IUPACmethyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3cc(Br)ccc32)c1
InChIInChI=1S/C18H18BrNO5S/c1-24-16-8-5-13(18(21)25-2)11-17(16)26(22,23)20-9-3-4-12-10-14(19)6-7-15(12)20/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyWUAXYCIIMFPDJP-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate

methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate (PubChem CID 71865336) has the molecular formula C18H18BrNO5S and a molecular weight of 440.32 g/mol. Its IUPAC name is methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
PubChem CID71865336
Molecular FormulaC18H18BrNO5S
Molecular Weight440.32 g/mol
Exact Mass439.01
IUPAC Namemethyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3cc(Br)ccc32)c1
InChIInChI=1S/C18H18BrNO5S/c1-24-16-8-5-13(18(21)25-2)11-17(16)26(22,23)20-9-3-4-12-10-14(19)6-7-15(12)20/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyWUAXYCIIMFPDJP-UHFFFAOYSA-N
XLogP3.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate
CID 31757296
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
1-(5-bromo-2-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 3779020
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114
naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2540593
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2596134
(4-methoxycarbonylphenyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 8777341
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
5-(5-bromo-2,3-dihydroindole-1-carbonyl)-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 52770474
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756213

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate (CID 71865336) is methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3cc(Br)ccc32)c1.
What is the InChIKey of methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate?
The InChIKey is WUAXYCIIMFPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5S/c1-24-16-8-5-13(18(21)25-2)11-17(16)26(22,23)20-9-3-4-12-10-14(19)6-7-15(12)20/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate?
methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate has a molecular weight of 440.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate is sourced from PubChem (CID 71865336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).