methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate

C17H15BrFNO4S — CID 24656591

IUPACmethyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C17H15BrFNO4S/c1-24-17(21)13-10-12(18)7-8-15(13)25(22,23)20-9-3-5-11-4-2-6-14(19)16(11)20/h2,4,6-8,10H,3,5,9H2,1H3
InChIKeyTYWLCVRCXRYEDW-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.52
Rot. Bonds3

About methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate

methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate (PubChem CID 24656591) has the molecular formula C17H15BrFNO4S and a molecular weight of 428.28 g/mol. Its IUPAC name is methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
PubChem CID24656591
Molecular FormulaC17H15BrFNO4S
Molecular Weight428.28 g/mol
Exact Mass426.99
IUPAC Namemethyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
SMILESCOC(=O)c1cc(Br)ccc1S(=O)(=O)N1CCCc2cccc(F)c21
InChIInChI=1S/C17H15BrFNO4S/c1-24-17(21)13-10-12(18)7-8-15(13)25(22,23)20-9-3-5-11-4-2-6-14(19)16(11)20/h2,4,6-8,10H,3,5,9H2,1H3
InChIKeyTYWLCVRCXRYEDW-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate?
The IUPAC name of methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate (CID 24656591) is methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate is COC(=O)c1cc(Br)ccc1S(=O)(=O)N1CCCc2cccc(F)c21.
What is the InChIKey of methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate?
The InChIKey is TYWLCVRCXRYEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4S/c1-24-17(21)13-10-12(18)7-8-15(13)25(22,23)20-9-3-5-11-4-2-6-14(19)16(11)20/h2,4,6-8,10H,3,5,9H2,1H3.
What are the key properties of methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate?
methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate has a molecular weight of 428.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 24656591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).