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ZINC00882585 2-[(4-ethoxyphenyl)-phenylsulfonylamino]-N-[[(2R)-oxolan-

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摘 要:ZINC00882585 2-[(4-ethoxyphenyl)-phenylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl],acetamide,Canonical SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NCC2CCCO2)S(=O)(=O)C3=CC=CC=C3,Isomeric SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)C3=CC=CC=C3,InChI: I
[Synonyms]
ZINC00882585
[Structure]
ZINC00882585 2-[(4-ethoxyphenyl)-phenylsulfonylamino]-N-[[(2R)-oxolan-

[ Properties Computed from Structure]
Molecular Weight418.50654 [g/mol]
Molecular FormulaC21H26N2O5S
XLogP3.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass418.156243
MonoIsotopic Mass418.156243
Topological Polar Surface Area84.9
Heavy Atom Count29
Formal Charge0
Complexity607
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: 2-[(4-ethoxyphenyl)-phenylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]
acetamide
Canonical SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NCC2CCCO2)S(=O)(=O)C3=CC=CC=C3
Isomeric SMILES: CCOC1=CC=C(C=C1)N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1/C21H26N2O5S/c1-2-27-18-12-10-17(11-13-18)23(29(25,
26)20-8-4-3-5-9-20)16-21(24)22-15-19-7-6-14-28-19/h3-5,8-13,19H,2,6-7,
14-16H2,1H3,(H,22,24)/t19-/m1/s1/f/h22H

 
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