4-[(4-But-2-ynyloxy-benzenesulfonyl)-methyl-amino]-3-methyl-isoxazolo[5,4-b]pyridine-5-carboxylic acid ethyl ester
Basic information
- Standard SMILES
CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)OCC)cnc3onc(C)c23)cc1- InChIKey
LWUJGISRZFNSOF-UHFFFAOYSA-N- Molecular formula
- C21H21N3O6S
- Average molar mass
- 443.5 g/mol
- Monoisotopic mass
- 443.11510657
Names & identifiers
- Preferred name
- 4-[(4-But-2-ynyloxy-benzenesulfonyl)-methyl-amino]-3-methyl-isoxazolo[5,4-b]pyridine-5-carboxylic acid ethyl ester
- IUPAC
- ethyl 4-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
Names & synonyms
SCHEMBL6290547LWUJGISRZFNSOF-UHFFFAOYSA-N4-[(4-But-2-ynyloxy-benzenesulfonyl)-methyl-amino]-3-methyl-isoxazolo[5,4-b]pyridine-5-carboxylic acid ethyl ester
Database identifiers
- PubChem CID
- 69733679
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 793
Related reactions
2 records
Compound notes
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