Product name:Amidapsone
CAS No.:3569-77-5
Synonyms: sulfacid;NSC28120;
Molecular Formula: C13H13N3O3S
MOL File: 3569-77-5.mol
Properties Computed from Structure:
Molecular Weight 291.32562 [g/mol]
Molecular Formula C13H13N3O3S
XLogP -0.4
H-Bond Donor 3
H-Bond Acceptor 4
Rotatable Bond Count 3
Tautomer Count 3
Exact Mass 291.067762
MonoIsotopic Mass 291.067762
Topological Polar Surface Area 115
Heavy Atom Count 20
Formal Charge 0
Complexity 430
Isotope Atom Count 0
Defined Atom StereoCenter Count 0
Undefined Atom StereoCenter Count 0
Defined Bond StereoCenter Count 0
Undefined Bond StereoCenter Count 0
Covalently-Bonded Unit Count 1
Descriptors Computed from Structure:
IUPAC Name: [4-(4-aminophenyl)sulfonylphenyl]urea
Canonical SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NC(=O)N
InChI: InChI=1/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,
19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17)/f/h16H,15H2