4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylidene]benzenesulfonohydrazide 5448-75-9

Details:

【Name】
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylidene]benzenesulfonohydrazide
【Iupac name】
4-amino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzenesulfonamide
【CAS Registry number】
5448-75-9
【Synonyms】
NSC18075
5448-75-9
4-Amino-N'
-(1,3-benzodioxol-5-ylmethylene)benzenesulfonohydrazide
NSC 18075
NSC-18075
【Molecular Formula】
C14H13N3O4S (Products with the same molecular formula)
【Molecular Weight】
319.3357
【Inchi】
InChI=1/C14H13N3O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9,15H2/b16-8+
【Canonical SMILES】
C1OC2=C(O1)C=C(C=C2)C=NNS(=O)(=O)C3=CC=C(C=C3)N
【Isomers smiles】
C1OC2=C(O1)C=C(C=C2)/C=N/NS(=O)(=O)C3=CC=C(C=C3)N
【MOL File】
5448-75-9.mol
Chemical and Physical Properties
【Density】
1.507g/cm3
【Boiling Point】
539.357°C at 760 mmHg
【Refractive Index】
1.679
【Flash Point】
279.993°C
【Computed Properties】
Molecular Weight:319.33572 [g/mol]
Molecular Formula:C14H13N3O4S
XLogP3:1.5
H-Bond Donor:2
H-Bond Acceptor:7
Rotatable Bond Count:4
Exact Mass:319.062677
MonoIsotopic Mass:319.062677
Topological Polar Surface Area:111
Heavy Atom Count:22
Formal Charge:0
Complexity:497
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:4.6
Conformer Sampling RMSD:0.8
CID Conformer Count:26