Basic information
- Standard SMILES
CCCCNc1cc(C(=O)OC)cc(S(N)(=O)=O)c1Oc1ccccc1- InChIKey
KXIDZTLANKUQPQ-UHFFFAOYSA-N- Molecular formula
- C18H22N2O5S
- Average molar mass
- 378.4 g/mol
- Monoisotopic mass
- 378.12494298
Names & identifiers
- Preferred name
- Methyl 3-aminosulfonyl-5-butylamino-4-phenoxybenzoate
- IUPAC
- methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
Names & synonyms
28510-66-9PF 1715Bumetanide, mono-methylSCHEMBL230554DB-135757methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoatemethyl 3-n-butylamino-4-phenoxy-5-sulfamyl-benzoatemethyl 3-aminosulfonyl-5-butylamino-4-phenoxybenzoateMethyl-3-n-butylamino-4-phenoxy-5-sulphamyl-benzoate3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid methyl ester
Database identifiers
- PubChem CID
- 16657174
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 542
Experimental & physicochemical properties
Kovats Retention Index3069.2
Related reactions
7 records
Compound notes
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