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ZINC00934033 N-[[(2S)-oxolan-2-yl]methyl]-N'-(phenylmethyl)-N-(thiophe

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摘 要:ZINC00934033 N-[[(2S)-oxolan-2-yl]methyl]-N'-(phenylmethyl)-N-(thiophen-2-ylmethyl),benzene-1,4-disulfonamide,Canonical SMILES: C1CC(OC1)CN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CC=C4,Isomeric SMILES: C1C[C@H](OC1)CN(CC2=CC=CS2)S(=O)(=O)C
[Synonyms]
ZINC00934033
[Structure]
ZINC00934033 N-[[(2S)-oxolan-2-yl]methyl]-N'-(phenylmethyl)-N-(thiophe

[ Properties Computed from Structure]
Molecular Weight506.65794 [g/mol]
Molecular FormulaC23H26N2O5S3
XLogP2.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count10
Exact Mass506.100384
MonoIsotopic Mass506.100384
Topological Polar Surface Area92.8
Heavy Atom Count33
Formal Charge0
Complexity810
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-[[(2S)-oxolan-2-yl]methyl]-N'-(phenylmethyl)-N-(thiophen-2-ylmethyl)
benzene-1,4-disulfonamide
Canonical SMILES: C1CC(OC1)CN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CC=C4
Isomeric SMILES: C1C[C@H](OC1)CN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CC=C4
InChI: InChI=1/C23H26N2O5S3/c26-32(27,
24-16-19-6-2-1-3-7-19)22-10-12-23(13-11-22)33(28,
29)25(17-20-8-4-14-30-20)18-21-9-5-15-31-21/h1-3,5-7,9-13,15,20,24H,4,8,
14,16-18H2/t20-/m0/s1

 
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