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ZINC03402593 N-(1,3-benzodioxol-5-yl)-3-[[(1S)-1,2,3,,4-tetrahydronaph

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摘 要:ZINC03402593 N-(1,3-benzodioxol-5-yl)-3-[[(1S)-1,2,3,,4-tetrahydronaphthalen-1-yl]sulfamoyl]benzamide,Canonical SMILES: C1CC(C2=CC=CC=C2C1)NS(=O)(=O)C3=CC=CC(=C3)C(=O)NC4=CC5=C(C=C4)OCO5,Isomeric SMILES: C1C[C@@H](C2=CC=CC=C2C1)NS(=O)(=O)C3=CC=CC(=C3
[Synonyms]
ZINC03402593
[Structure]
ZINC03402593 N-(1,3-benzodioxol-5-yl)-3-[[(1S)-1,2,3,,4-tetrahydronaph

[ Properties Computed from Structure]
Molecular Weight450.50688 [g/mol]
Molecular FormulaC24H22N2O5S
XLogP4.2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass450.124943
MonoIsotopic Mass450.124943
Topological Polar Surface Area93.7
Heavy Atom Count32
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom StereoCenter Count1
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)-3-[[(1S)-1,2,3,
4-tetrahydronaphthalen-1-yl]sulfamoyl]benzamide
Canonical SMILES: C1CC(C2=CC=CC=C2C1)NS(=O)(=O)C3=CC=CC(=C3)C(=O)NC4=CC5=C(C=C4)OCO5
Isomeric SMILES: C1C[C@@H](C2=CC=CC=C2C1)NS(=O)(=O)C3=CC=CC(=C3)C(=O)NC4=CC5=C(C=C4)OCO5
InChI: InChI=1/C24H22N2O5S/c27-24(25-18-11-12-22-23(14-18)31-15-30-22)17-7-3-8-
19(13-17)32(28,29)26-21-10-4-6-16-5-1-2-9-20(16)21/h1-3,5,7-9,11-14,21,
26H,4,6,10,15H2,(H,25,27)/t21-/m0/s1/f/h25H

 
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