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Oprea1_731589,Oprea1_761904,ZINC00853246,BAS 01244696, N-(1,,3-benzodi

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摘 要:Oprea1_731589,Oprea1_761904,ZINC00853246,BAS 01244696, N-(1,,3-benzodioxol-5-yl)-4-[[(5-chloro-2-methylphenyl)-phenylsulfonylamino],methyl]benzamide,Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=,CC=CC=C5,In
[Synonyms]
Oprea1_731589
Oprea1_761904
ZINC00853246
BAS 01244696

[Structure]
Oprea1_731589,Oprea1_761904,ZINC00853246,BAS 01244696, N-(1,,3-benzodi

[ Properties Computed from Structure]
Molecular Weight535.01062 [g/mol]
Molecular FormulaC28H23ClN2O5S
XLogP6.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass534.10162
MonoIsotopic Mass534.10162
Topological Polar Surface Area84.9
Heavy Atom Count37
Formal Charge0
Complexity868
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-(1,
3-benzodioxol-5-yl)-4-[[(5-chloro-2-methylphenyl)-phenylsulfonylamino]
methyl]benzamide
Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4)S(=O)(=O)C5=
CC=CC=C5
InChI: InChI=1/C28H23ClN2O5S/c1-19-7-12-22(29)15-25(19)31(37(33,
34)24-5-3-2-4-6-24)17-20-8-10-21(11-9-20)28(32)30-23-13-14-26-27(16-23)
36-18-35-26/h2-16H,17-18H2,1H3,(H,30,32)/f/h30H

 
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