NN7
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide
| Created: | 2014-03-07 |
| Last modified: | 2014-05-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 60 |
| Chiral Atom Count | 1 |
| Bond Count | 63 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide |
| Systematic Name (OpenEye OEToolkits) | N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide |
| Formula | C25 H27 F N4 O2 S |
| Molecular Weight | 466.571 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2cnn3c4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)S(=O)(=O)NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](CNc1cccc2n(ncc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)cc4C |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C |
| InChI | InChI | 1.03 | InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | NMWIJNGJMPMFQG-IBGZPJMESA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL3261407 |
| PubChem | 16666386 |
| ChEMBL | CHEMBL3261407 |
