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ZINC00933275,ASN 04464888,Benzene-1,4-disulfonic acid 1-cyclopropylami

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摘 要:ZINC00933275,ASN 04464888,Benzene-1,4-disulfonic acid 1-cyclopropylamide 4-dibenzylamide, N-cyclopropyl-N',N'-bis(phenylmethyl)benzene-1,4-disulfonamide,Canonical SMILES: C1CC1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4,InChI: InChI=1
[Synonyms]
ZINC00933275
ASN 04464888
Benzene-1,4-disulfonic acid 1-cyclopropylamide 4-dibenzylamide

[Structure]
ZINC00933275,ASN 04464888,Benzene-1,4-disulfonic acid 1-cyclopropylami

[ Properties Computed from Structure]
Molecular Weight456.57766 [g/mol]
Molecular FormulaC23H24N2O4S2
XLogP3.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Exact Mass456.117749
MonoIsotopic Mass456.117749
Topological Polar Surface Area83.6
Heavy Atom Count31
Formal Charge0
Complexity743
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-cyclopropyl-N',N'-bis(phenylmethyl)benzene-1,4-disulfonamide
Canonical SMILES: C1CC1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1/C23H24N2O4S2/c26-30(27,
24-21-11-12-21)22-13-15-23(16-14-22)31(28,
29)25(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-10,13-16,21,24H,11-12,
17-18H2

 
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