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ZINC00937067 N-[2,2-bis[(4-methylphenyl)sulfonyl]ethenyl]-2-methylanil

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摘 要:ZINC00937067 N-[2,2-bis[(4-methylphenyl)sulfonyl]ethenyl]-2-methylaniline,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(=CNC2=CC=CC=C2C)S(=O)(=O)C3=CC=C(C=C3)C,InChI: InChI=1/C23H23NO4S2/c1-17-8-12-20(13-9-17)29(25,,26)23(16-24-22-7-5-4-6-19(22)3)30(27,
[Synonyms]
ZINC00937067
[Structure]
ZINC00937067 N-[2,2-bis[(4-methylphenyl)sulfonyl]ethenyl]-2-methylanil

[ Properties Computed from Structure]
Molecular Weight441.56302 [g/mol]
Molecular FormulaC23H23NO4S2
XLogP6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass441.10685
MonoIsotopic Mass441.10685
Topological Polar Surface Area80.3
Heavy Atom Count30
Formal Charge0
Complexity737
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: N-[2,2-bis[(4-methylphenyl)sulfonyl]ethenyl]-2-methylaniline
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(=CNC2=CC=CC=C2C)S(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1/C23H23NO4S2/c1-17-8-12-20(13-9-17)29(25,
26)23(16-24-22-7-5-4-6-19(22)3)30(27,28)21-14-10-18(2)11-15-21/h4-16,
24H,1-3H3

 
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