(E)-2-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]ethenesulfonamide
Formula:C17H15N3O4ClF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-2-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]ethenesulfonamide is a drug-like molecule.
| MolName | (E)-2-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]ethenesulfonamide |
| MolecularFormula | C17H15N3O4ClF3S |
| Smiles | O=S(/C=C/c(cc1)cc2c1OCO2)(NCCNc(ncc(C(F)(F)F)c1)c1Cl)=O |
| InChI | InChI=1S/C17H15ClF3N3O4S/c18-13-8-12(17(19,20)21)9-23-16(13)22-4-5-24-29(25,26)6-3-11-1-2-14-15(7-11)28-10-27-14/h1-3,6-9,24H,4-5,10H2,(H,22,23) |
| InChIK | XWVZFIXJIBJWCF-UHFFFAOYSA-N |
| TotalMolweight | 449.836 |
| Molweight | 449.836 |
| MonoisotopicMass | 449.042388 |
| CLogP | 3.3691 |
| CLogS | -5.846 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 302.44 |
| Relative PSA | 0.27268 |
| PolarSurfaceArea | 97.93 |
| Druglikeness | -4.7383 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]ethenesulfonamide | 2 - (E)-2-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]ethenesulfonamide
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