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NSC173934,34129-39-0, 4-bromo-5,7-dimethoxy-1-(4-methylphenyl)sulfonyl

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摘 要:NSC173934,34129-39-0, 4-bromo-5,7-dimethoxy-1-(4-methylphenyl)sulfonyl-1-benzazepine,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C(C3=C2C=CC(=C3)OC)OC)Br,InChI: InChI=1/C19H18BrNO4S/c1-13-4-7-15(8-5-13)26(22,,23)21-11-10-17(20)19(25-3)16-12-14(2
[Synonyms]
NSC173934
34129-39-0

[Structure]
NSC173934,34129-39-0, 4-bromo-5,7-dimethoxy-1-(4-methylphenyl)sulfonyl

[ Properties Computed from Structure]
Molecular Weight436.31952 [g/mol]
Molecular FormulaC19H18BrNO4S
XLogP5
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass435.013991
MonoIsotopic Mass435.013991
Topological Polar Surface Area55.8
Heavy Atom Count26
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-bromo-5,7-dimethoxy-1-(4-methylphenyl)sulfonyl-1-benzazepine
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C(C3=C2C=CC(=C3)OC)OC)Br
InChI: InChI=1/C19H18BrNO4S/c1-13-4-7-15(8-5-13)26(22,
23)21-11-10-17(20)19(25-3)16-12-14(24-2)6-9-18(16)21/h4-12H,1-3H3

 
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