methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate

C18H18BrNO5S — CID 31757296

IUPACmethyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C18H18BrNO5S/c1-24-16-9-8-12(19)11-17(16)26(22,23)20-10-4-6-13-14(18(21)25-2)5-3-7-15(13)20/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeySODXAAFUJAEGNT-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.39
Rot. Bonds4

About methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate

methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 31757296) has the molecular formula C18H18BrNO5S and a molecular weight of 440.32 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID31757296
Molecular FormulaC18H18BrNO5S
Molecular Weight440.32 g/mol
Exact Mass439.01
IUPAC Namemethyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C18H18BrNO5S/c1-24-16-9-8-12(19)11-17(16)26(22,23)20-10-4-6-13-14(18(21)25-2)5-3-7-15(13)20/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeySODXAAFUJAEGNT-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

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Related Compounds

methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
1-(5-bromo-2-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 3779020
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985
methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
CID 141486276
4-[(5-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 139013412
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
methyl 2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
CID 51170271
naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2540593
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
CID 32940063
N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
CID 100750695

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate (CID 31757296) is methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate is COC(=O)c1cccc2c1CCCN2S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is SODXAAFUJAEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5S/c1-24-16-9-8-12(19)11-17(16)26(22,23)20-10-4-6-13-14(18(21)25-2)5-3-7-15(13)20/h3,5,7-9,11H,4,6,10H2,1-2H3.
What are the key properties of methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate?
methyl 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate 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 1-(5-bromo-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 31757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).