Methyl 5-[({4-[(4-butylphenyl)ethynyl]phenyl}sulfonyl)(hexyl)amino]-2-fluorobenzoate

HCID 57554500
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Basic information

Standard SMILES
CCCCCCN(c1ccc(F)c(C(=O)OC)c1)S(=O)(=O)c1ccc(C#Cc2ccc(CCCC)cc2)cc1
InChIKey
CRHITZOXKJDRCT-UHFFFAOYSA-N
Molecular formula
C32H36FNO4S
Average molar mass
549.7 g/mol
Monoisotopic mass
549.23490797

Names & identifiers

Preferred name
Methyl 5-[({4-[(4-butylphenyl)ethynyl]phenyl}sulfonyl)(hexyl)amino]-2-fluorobenzoate
IUPAC
methyl 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]sulfonyl-hexylamino]-2-fluorobenzoate

Names & synonyms

SCHEMBL1813481CRHITZOXKJDRCT-UHFFFAOYSA-Nmethyl 5-[({4-[(4-butylphenyl)ethynyl]phenyl}sulfonyl)(hexyl)amino]-2-fluorobenzoate

Database identifiers

PubChem CID
57554500

Properties

Computed structural properties

XLogP
8.8
Topological polar surface area
72.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
15
Heavy atoms
39

Related reactions

3 records
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Compound notes

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