4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide
Molecular Formula : C19H24N3O4S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide is a drug-like molecule.
MolName : 4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide |
MolecularFormula : C19H24N3O4S2 |
Smiles : NS(c(cc1)ccc1S(N1CC[NH+](C/C=C/c2ccccc2)CC1)(=O)=O)(=O)=O |
InChI : InChI=1S/C19H23N3O4S2/c20-27(23,24)18-8-10-19(11-9-18)28(25,26)22-15-13-21(14-16-22)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H2,20,23,24)/p+1 |
InChIK : YWYGBNCYZXXPMO-UHFFFAOYSA-O |
TotalMolweight : 422.549 |
Molweight : 422.549 |
MonoisotopicMass : 422.120822 |
CLogP : -0.3546 |
CLogS : -2.063 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 315.14 |
Relative PSA : 0.29692 |
PolarSurfaceArea : 118.74 |
Druglikeness : 2.505 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 8 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |