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Oprea1_354810,Oprea1_473858,ZINC00922617,ASN 04363932,2-[4-(Morpholine

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摘 要:Oprea1_354810,Oprea1_473858,ZINC00922617,ASN 04363932,2-[4-(Morpholine-4-sulfonyl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinoline, 2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline,Canonical SMILES: C1CN(CC2=CC=CC=C21)S(=O)(=O)
[Synonyms]
Oprea1_354810
Oprea1_473858
ZINC00922617
ASN 04363932
2-[4-(Morpholine-4-sulfonyl)-benzenesulfonyl]-1,2,3,4-tetrahydro-isoquinoline

[Structure]
Oprea1_354810,Oprea1_473858,ZINC00922617,ASN 04363932,2-[4-(Morpholine

[ Properties Computed from Structure]
Molecular Weight422.51838 [g/mol]
Molecular FormulaC19H22N2O5S2
XLogP1.4
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count4
Exact Mass422.097013
MonoIsotopic Mass422.097013
Topological Polar Surface Area84
Heavy Atom Count28
Formal Charge0
Complexity729
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: 2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
Canonical SMILES: C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4
InChI: InChI=1/C19H22N2O5S2/c22-27(23,
20-11-13-26-14-12-20)18-5-7-19(8-6-18)28(24,
25)21-10-9-16-3-1-2-4-17(16)15-21/h1-8H,9-15H2

 
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