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Oprea1_052401,Oprea1_237290,ZINC00922960,ASN 04364240, N'-ethyl-N-(2-p

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摘 要:Oprea1_052401,Oprea1_237290,ZINC00922960,ASN 04364240, N'-ethyl-N-(2-phenylethyl)-N'-(phenylmethyl)-N-(thiophen-2-ylmethyl),benzene-1,4-disulfonamide,Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CCC3=CC=CC=C3)CC4=CC=,CS4,InChI:
[Synonyms]
Oprea1_052401
Oprea1_237290
ZINC00922960
ASN 04364240

[Structure]
Oprea1_052401,Oprea1_237290,ZINC00922960,ASN 04364240, N'-ethyl-N-(2-p

[ Properties Computed from Structure]
Molecular Weight554.7438 [g/mol]
Molecular FormulaC28H30N2O4S3
XLogP5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count12
Exact Mass554.13677
MonoIsotopic Mass554.13677
Topological Polar Surface Area74.8
Heavy Atom Count37
Formal Charge0
Complexity879
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: N'-ethyl-N-(2-phenylethyl)-N'-(phenylmethyl)-N-(thiophen-2-ylmethyl)
benzene-1,4-disulfonamide
Canonical SMILES: CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(CCC3=CC=CC=C3)CC4=CC=
CS4
InChI: InChI=1/C28H30N2O4S3/c1-2-29(22-25-12-7-4-8-13-25)36(31,
32)27-15-17-28(18-16-27)37(33,
34)30(23-26-14-9-21-35-26)20-19-24-10-5-3-6-11-24/h3-18,21H,2,19-20,
22-23H2,1H3

 
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