(NE)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-phenylmethylidene]-4-chloro-3-nitrobenzenesulfonamide
Formula:C25H23N4O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(NE)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-phenylmethylidene]-4-chloro-3-nitrobenzenesulfonamide is not a drug-like molecule.
| MolName | (NE)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-phenylmethylidene]-4-chloro-3-nitrobenzenesulfonamide |
| MolecularFormula | C25H23N4O6ClS |
| Smiles | [O-][N+](c(cc(cc1)S(/N=C(\c2ccccc2)/N2CCN(Cc(cc3)cc4c3OCO4)CC2)(=O)=O)c1Cl)=O |
| InChI | InChI=1S/C25H23ClN4O6S/c26-21-8-7-20(15-22(21)30(31)32)37(33,34)27-25(19-4-2-1-3-5-19)29-12-10-28(11-13-29)16-18-6-9-23-24(14-18)36-17-35-23/h1-9,14-15H,10-13,16-17H2 |
| InChIK | AGIURORQRIWZPJ-UHFFFAOYSA-N |
| TotalMolweight | 542.999 |
| Molweight | 542.999 |
| MonoisotopicMass | 542.102683 |
| CLogP | 2.6352 |
| CLogS | -5.15 |
| H Acceptors | 10 |
| TotalSurfaceArea | 379.58 |
| Relative PSA | 0.25715 |
| PolarSurfaceArea | 125.64 |
| Druglikeness | 0.25535 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (NE)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-phenylmethylidene]-4-chloro-3-nitrobenzenesulfonamide | 2 - (NE)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-phenylmethylidene]-4-chloro-3-nitrobenzenesulfonamide
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