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MLS000110135,MLS000910851,ZINC00880062,BAS 02810017,SMR000106067, ethy

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摘 要:MLS000110135,MLS000910851,ZINC00880062,BAS 02810017,SMR000106067, ethyl,4-[2-[(5-chloro-2-methoxyphenyl)-phenylsulfonylamino]acetyl]piperazine-,1-carboxylate,Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(C2=C(C=CC(=C2)Cl)OC)S(=O)(=O)C3=CC=CC=C3,InChI:
[Synonyms]
MLS000110135
MLS000910851
ZINC00880062
BAS 02810017
SMR000106067

[Structure]
MLS000110135,MLS000910851,ZINC00880062,BAS 02810017,SMR000106067, ethy

[ Properties Computed from Structure]
Molecular Weight495.97634 [g/mol]
Molecular FormulaC22H26ClN3O6S
XLogP3.2
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass495.123084
MonoIsotopic Mass495.123084
Topological Polar Surface Area96.5
Heavy Atom Count33
Formal Charge0
Complexity763
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: ethyl
4-[2-[(5-chloro-2-methoxyphenyl)-phenylsulfonylamino]acetyl]piperazine-
1-carboxylate
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(C2=C(C=CC(=C2)Cl)OC)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1/C22H26ClN3O6S/c1-3-32-22(28)25-13-11-24(12-14-25)21(27)16-26(19-
15-17(23)9-10-20(19)31-2)33(29,30)18-7-5-4-6-8-18/h4-10,15H,3,11-14,
16H2,1-2H3

 
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