4-[(4-Azepan-1-ylphenyl)amino]-2-tert-butyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide

HCID 11655391
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Basic information

Standard SMILES
CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIKey
PQRIFBKCAKHQID-UHFFFAOYSA-N
Molecular formula
C25H31N3O3S
Average molar mass
453.6 g/mol

Names & identifiers

Preferred name
4-[(4-Azepan-1-ylphenyl)amino]-2-tert-butyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide
IUPAC
4-[4-(azepan-1-yl)anilino]-2-tert-butyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

Names & synonyms

SCHEMBL3487077PQRIFBKCAKHQID-UHFFFAOYSA-N4-[(4-Azepan-1-ylphenyl)amino]-2-tert-butyl-5-phenylisothiazol-3(2H)-one 1,1-dioxide

Database identifiers

PubChem CID
11655391

Properties

Computed structural properties

XLogP
4.9
Topological polar surface area
78.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
32

Related reactions

2 records
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Compound notes

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