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N-[(4-chlorophenyl)methyl]-N',,N'-diethyl-N-[[(2S)-oxolan-2-yl]methyl

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摘 要: N-[(4-chlorophenyl)methyl]-N',,N'-diethyl-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide,Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2CCCO2)CC3=CC=C(C=C3)Cl,Isomeric SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(C[C@@H]2CCCO
[Synonyms]

[Structure]
 N-[(4-chlorophenyl)methyl]-N',,N'-diethyl-N-[[(2S)-oxolan-2-yl]methyl

[ Properties Computed from Structure]
Molecular Weight501.05906 [g/mol]
Molecular FormulaC22H29ClN2O5S2
XLogP3.7
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count10
Exact Mass500.120641
MonoIsotopic Mass500.120641
Topological Polar Surface Area84
Heavy Atom Count32
Formal Charge0
Complexity776
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-[(4-chlorophenyl)methyl]-N',
N'-diethyl-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2CCCO2)CC3=CC=C(C=C3)Cl
Isomeric SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(C[C@@H]2CCCO2)CC3=CC=C(C=C3)Cl
InChI: InChI=1/C22H29ClN2O5S2/c1-3-24(4-2)31(26,27)21-11-13-22(14-12-21)32(28,
29)25(17-20-6-5-15-30-20)16-18-7-9-19(23)10-8-18/h7-14,20H,3-6,15-17H2,
1-2H3/t20-/m0/s1

 
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