EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:93390 - [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

ChEBI IDCHEBI:93390
ChEBI Name[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
Stars
DownloadsMolfile
FormulaC22H31N3O7S
Net Charge0
Average Mass481.571
Monoisotopic Mass481.18827
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H31N3O7S/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyLGWGRZMOWLHHDN-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CHEBI:93390) is a nitrobenzoic acid (CHEBI:25553)
Manual XrefsDatabases
LSM-3774LINCS