2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid

HCID 22246765

Notes Reactions

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Basic information

Standard SMILES: CCCCc1ccc(CN(CCc2ccc(CC(=O)O)cc2)S(C)(=O)=O)cc1
InChIKey: VMVSNMAPWLXDTK-UHFFFAOYSA-N
Molecular formula: C22H29NO4S
Average molar mass: 403.5 g/mol

Names & identifiers

Preferred name: 2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
IUPAC: 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetic acid

Names & synonyms

CHEMBL550619SCHEMBL5726660VMVSNMAPWLXDTK-UHFFFAOYSA-NBDBM50293507(4-{2-[(4-butyl-benzyl)-methanesulfonyl-amino]-ethyl}-phenyl)-acetic acid2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid

Database identifiers

PubChem CID: 22246765
ChEMBL: CHEMBL550619

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 11
Heavy atoms: 28
Formal charge: 0
Complexity: 556

Related reactions

1 records

New reaction record

HRID 480276As productuspto-grants-2003_11

Compound notes

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