
 Oprea1_386690

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M  END

>  <Chemical Name>
Oprea1_386690

>  <PubChem CID>
20967312

>  <Formula>
C25H32N2O5S

>  <Molecular Weight>
472.600000

>  <IUPAC Name>
ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1CCC(CC1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C

>  <Isomeric SMILES>
CCOC(=O)C1CCC(CC1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C25H32N2O5S/c1-3-32-25(29)22-11-9-21(10-12-22)18-27(17-20-7-5-4-6-8-20)33(30,31)24-15-13-23(14-16-24)26-19(2)28/h4-8,13-16,21-22H,3,9-12,17-18H2,1-2H3,(H,26,28)

>  <InChI Key>
IEYJOURQJADKKJ-UHFFFAOYSA-N

