EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:39974 - N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide
| Formula | C36H30N4O5S3 |
| Net Charge | 0 |
| Average Mass | 694.860 |
| Monoisotopic Mass | 694.13783 |
| SMILES | [H]c1c([H])c([H])c(SC([H])([H])C([H])([H])N([H])c2c([H])c([H])c(S(=O)(=O)N([H])C(=O)c3c([H])c([H])c(-c4c([H])c([H])c5sc(C([H])([H])C([H])([H])c6c([H])c([H])c([H])c([H])c6[H])nc5c4[H])c([H])c3[H])c([H])c2[N+](=O)[O-])c([H])c1[H] |
| InChI | InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41) |
| InChIKey | KYLSTDPZEIQYFX-UHFFFAOYSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide (CHEBI:39974) is a C-nitro compound (CHEBI:35716) |
| N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide (CHEBI:39974) is a benzamides (CHEBI:22702) |
| N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide (CHEBI:39974) is a benzothiazoles (CHEBI:37947) |
| N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide (CHEBI:39974) is a sulfonamide (CHEBI:35358) |
| Synonyms | Source |
|---|---|
| 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE | PDBeChem |
| N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide | PDBeChem |
| Manual Xrefs | Databases |
|---|---|
| 43B | PDBeChem |