3-(Benzylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
Basic information
- CAS
32548-17-7- Standard SMILES
CS(=O)(=O)c1cc(C(=O)O)cc(NCc2ccccc2)c1Oc1ccccc1- InChIKey
ZYFXGWRDLQHTJT-UHFFFAOYSA-N- Molecular formula
- C21H19NO5S
- Average molar mass
- 397.4 g/mol
- Monoisotopic mass
- 397.09839388
Names & identifiers
- Preferred name
- 3-(Benzylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
- IUPAC
- 3-(benzylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
Names & synonyms
MLS00311554632548-17-7NSC282195CHEMBL2359281DTXSID10314382NSC-282195SMR001831120DS-0045983-(benzylamino)-5-methylsulfonyl-4-phenoxy-benzoic acid3-(Benzylamino)-5-(methanesulfonyl)-4-phenoxybenzoic acid
Database identifiers
- CAS
32548-17-7- PubChem CID
- 323285
- DTXSID
DTXSID10314382- ChEMBL
CHEMBL2359281
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 605
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Compound notes
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