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ZINC00933792,ASN 04469378,Benzene-1,4-disulfonic acid 1-benzylamide 4-

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摘 要:ZINC00933792,ASN 04469378,Benzene-1,4-disulfonic acid 1-benzylamide 4-[benzyl-(2-methoxy-benzyl)-amide], N-[(2-methoxyphenyl)methyl]-N,N'-bis(phenylmethyl)benzene-1,,4-disulfonamide,Canonical SMILES: COC1=CC=CC=C1CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3
[Synonyms]
ZINC00933792
ASN 04469378
Benzene-1,4-disulfonic acid 1-benzylamide 4-[benzyl-(2-methoxy-benzyl)-amide]

[Structure]
ZINC00933792,ASN 04469378,Benzene-1,4-disulfonic acid 1-benzylamide 4-

[ Properties Computed from Structure]
Molecular Weight536.66232 [g/mol]
Molecular FormulaC28H28N2O5S2
XLogP5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count11
Exact Mass536.143963
MonoIsotopic Mass536.143963
Topological Polar Surface Area92.8
Heavy Atom Count37
Formal Charge0
Complexity879
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-methoxyphenyl)methyl]-N,N'-bis(phenylmethyl)benzene-1,
4-disulfonamide
Canonical SMILES: COC1=CC=CC=C1CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CC=
C4
InChI: InChI=1/C28H28N2O5S2/c1-35-28-15-9-8-14-25(28)22-30(21-24-12-6-3-7-13-
24)37(33,34)27-18-16-26(17-19-27)36(31,32)29-20-23-10-4-2-5-11-23/h2-19,
29H,20-22H2,1H3

 
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