3-((4-(2-((1-(4-Methoxy-2,6-dimethylphenylsulfonyl)pyrrolidin-2-yl)methoxy)acetyl)piperazin-1-yl)methyl)benzonitrile

HCID 24945495
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Basic information

Standard SMILES
COc1cc(C)c(S(=O)(=O)N2CCCC2COCC(=O)N2CCN(Cc3cccc(C#N)c3)CC2)c(C)c1
InChIKey
KXTSVVOSJJBWNN-UHFFFAOYSA-N
Molecular formula
C28H36N4O5S
Average molar mass
540.7 g/mol
Monoisotopic mass
540.24064144

Names & identifiers

Preferred name
3-((4-(2-((1-(4-Methoxy-2,6-dimethylphenylsulfonyl)pyrrolidin-2-yl)methoxy)acetyl)piperazin-1-yl)methyl)benzonitrile
IUPAC
3-[[4-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetyl]piperazin-1-yl]methyl]benzonitrile

Names & synonyms

SCHEMBL2567687KXTSVVOSJJBWNN-UHFFFAOYSA-N3-((4-(2-((1-(4-methoxy-2,6-dimethylphenylsulfonyl)pyrrolidin-2-yl)methoxy)acetyl)piperazin-1-yl)methyl)benzonitrile

Database identifiers

PubChem CID
24945495

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
112 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
9
Heavy atoms
38

Related reactions

2 records
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Compound notes

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