4-[4-Bromo-5-chloro-2-(2,3,4,5-tetrahydro-benzo[b]azepine-1-sulfonyl)-phenoxy]-butyric acid tert-butyl ester

HCID 68469271
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Basic information

Standard SMILES
CC(C)(C)OC(=O)CCCOc1cc(Cl)c(Br)cc1S(=O)(=O)N1CCCCc2ccccc21
InChIKey
KTYFJPGNPPDZEU-UHFFFAOYSA-N
Molecular formula
C24H29BrClNO5S
Average molar mass
558.9 g/mol
Monoisotopic mass
557.06383

Names & identifiers

Preferred name
4-[4-Bromo-5-chloro-2-(2,3,4,5-tetrahydro-benzo[b]azepine-1-sulfonyl)-phenoxy]-butyric acid tert-butyl ester
IUPAC
tert-butyl 4-[4-bromo-5-chloro-2-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenoxy]butanoate

Names & synonyms

SCHEMBL2992717KTYFJPGNPPDZEU-UHFFFAOYSA-N4-[4-bromo-5-chloro-2-(2,3,4,5-tetrahydro-benzo[b]azepine-1-sulfonyl)-phenoxy]-butyric acid tert-butyl ester

Database identifiers

PubChem CID
68469271

Properties

Computed structural properties

XLogP
5.8
Topological polar surface area
81.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
9
Heavy atoms
33

Related reactions

3 records
New reaction record

Compound notes

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