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ST5326298 4-ethyl-N-[2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]

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摘 要:ST5326298 4-ethyl-N-[2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl],benzenesulfonamide,Canonical SMILES: CCC1=CC=C(C=C1)S(=O)(=O)NCCN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)CC,InChI: InChI=1/C22H31N3O4S2/c1-3-19-5-9-21(10-6-19)30(26,,27)23-13-14-24-15-17-2
[Synonyms]
ST5326298
[Structure]
ST5326298 4-ethyl-N-[2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]

[ Properties Computed from Structure]
Molecular Weight465.62924 [g/mol]
Molecular FormulaC22H31N3O4S2
XLogP3.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Exact Mass465.175598
MonoIsotopic Mass465.175598
Topological Polar Surface Area86.8
Heavy Atom Count31
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: 4-ethyl-N-[2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]
benzenesulfonamide
Canonical SMILES: CCC1=CC=C(C=C1)S(=O)(=O)NCCN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)CC
InChI: InChI=1/C22H31N3O4S2/c1-3-19-5-9-21(10-6-19)30(26,
27)23-13-14-24-15-17-25(18-16-24)31(28,29)22-11-7-20(4-2)8-12-22/h5-12,
23H,3-4,13-18H2,1-2H3

 
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