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Oprea1_256916,Oprea1_341438,ZINC00922806,ASN 04364142, 4-[4-(2,,3-dime

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摘 要:Oprea1_256916,Oprea1_341438,ZINC00922806,ASN 04364142, 4-[4-(2,,3-dimethylphenyl)piperazin-1-yl]sulfonyl-N-ethyl-N-(phenylmethyl),benzenesulfonamide,Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC(=C4C),C,InChI: I
[Synonyms]
Oprea1_256916
Oprea1_341438
ZINC00922806
ASN 04364142

[Structure]
Oprea1_256916,Oprea1_341438,ZINC00922806,ASN 04364142, 4-[4-(2,,3-dime

[ Properties Computed from Structure]
Molecular Weight527.69862 [g/mol]
Molecular FormulaC27H33N3O4S2
XLogP4.8
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass527.191248
MonoIsotopic Mass527.191248
Topological Polar Surface Area78
Heavy Atom Count36
Formal Charge0
Complexity892
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-[4-(2,
3-dimethylphenyl)piperazin-1-yl]sulfonyl-N-ethyl-N-(phenylmethyl)
benzenesulfonamide
Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC(=C4C)
C
InChI: InChI=1/C27H33N3O4S2/c1-4-29(21-24-10-6-5-7-11-24)35(31,
32)25-13-15-26(16-14-25)36(33,
34)30-19-17-28(18-20-30)27-12-8-9-22(2)23(27)3/h5-16H,4,17-21H2,1-3H3

 
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