N-[(Z)-(3-bromophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
Formula:C17H17N4O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-bromophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(3-bromophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline |
| MolecularFormula | C17H17N4O5BrS |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCOCC2)(=O)=O)c1N/N=C\c1cccc(Br)c1)=O |
| InChI | InChI=1S/C17H17BrN4O5S/c18-14-3-1-2-13(10-14)12-19-20-16-5-4-15(22(23)24)11-17(16)28(25,26)21-6-8-27-9-7-21/h1-5,10-12,20H,6-9H2 |
| InChIK | JQJNRKWVDQMKTI-UHFFFAOYSA-N |
| TotalMolweight | 469.315 |
| Molweight | 469.315 |
| MonoisotopicMass | 468.010302 |
| CLogP | 3.6873 |
| CLogS | -3.649 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 301.96 |
| Relative PSA | 0.31633 |
| PolarSurfaceArea | 125.2 |
| Druglikeness | -6.6068 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(3-bromophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline | 2 - N-[(Z)-(3-bromophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off