3SZ

3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline

Created: 2010-04-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count12
2D diagram of 3SZ
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Chemical Component Summary

Name3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
Systematic Name (OpenEye OEToolkits)3-[[(1S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline
FormulaC19 H23 N3 O6 S2
Molecular Weight453.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
SMILESCACTVS3.370Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N
Canonical SMILESCACTVS3.370 Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(cc(c1)S(=O)(=O)[N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N
InChIInChI1.03 InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2
InChIKeyInChI1.03 GMHIOMMKSMSRLY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 44543605
ChEMBL CHEMBL1089334
ChEBI CHEBI:93419