3-(azepan-1-ylsulfonyl)-N-(6-cyano-1,3-benzodioxol-5-yl)benzamide
Formula:C21H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(azepan-1-ylsulfonyl)-N-(6-cyano-1,3-benzodioxol-5-yl)benzamide is a drug-like molecule.
| MolName | 3-(azepan-1-ylsulfonyl)-N-(6-cyano-1,3-benzodioxol-5-yl)benzamide |
| MolecularFormula | C21H21N3O5S |
| Smiles | N#Cc(cc1OCOc1c1)c1NC(c1cccc(S(N2CCCCCC2)(=O)=O)c1)=O |
| InChI | InChI=1S/C21H21N3O5S/c22-13-16-11-19-20(29-14-28-19)12-18(16)23-21(25)15-6-5-7-17(10-15)30(26,27)24-8-3-1-2-4-9-24/h5-7,10-12H,1-4,8-9,14H2,(H,23,25) |
| InChIK | XDMCXOGTDKGKRD-UHFFFAOYSA-N |
| TotalMolweight | 427.48 |
| Molweight | 427.48 |
| MonoisotopicMass | 427.120192 |
| CLogP | 3.3029 |
| CLogS | -4.977 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.14 |
| Relative PSA | 0.28894 |
| PolarSurfaceArea | 117.11 |
| Druglikeness | -10.103 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon |
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1 - 3-(azepan-1-ylsulfonyl)-N-(6-cyano-1,3-benzodioxol-5-yl)benzamide | 2 - 3-(azepan-1-ylsulfonyl)-N-(6-cyano-1,3-benzodioxol-5-yl)benzamide
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