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Oprea1_288789,Oprea1_866560,STK002089,ZINC00879924,BAS 02808849, N-[2-

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摘 要:Oprea1_288789,Oprea1_866560,STK002089,ZINC00879924,BAS 02808849, N-[2-(azepan-1-yl)-2-oxoethyl]-N-(5-chloro-2-methoxyphenyl)-3,,4-dimethoxybenzenesulfonamide,Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCCCCC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC,InChI: I
[Synonyms]
Oprea1_288789
Oprea1_866560
STK002089
ZINC00879924
BAS 02808849

[Structure]
Oprea1_288789,Oprea1_866560,STK002089,ZINC00879924,BAS 02808849, N-[2-

[ Properties Computed from Structure]
Molecular Weight497.00416 [g/mol]
Molecular FormulaC23H29ClN2O6S
XLogP3.9
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass496.143485
MonoIsotopic Mass496.143485
Topological Polar Surface Area85.4
Heavy Atom Count33
Formal Charge0
Complexity725
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-[2-(azepan-1-yl)-2-oxoethyl]-N-(5-chloro-2-methoxyphenyl)-3,
4-dimethoxybenzenesulfonamide
Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCCCCC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1/C23H29ClN2O6S/c1-30-20-10-8-17(24)14-19(20)26(16-23(27)25-12-6-
4-5-7-13-25)33(28,29)18-9-11-21(31-2)22(15-18)32-3/h8-11,14-15H,4-7,
12-13,16H2,1-3H3

 
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