A1H6J

methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate

Created: 2024-03-20
Last modified:  2024-05-01

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count71
Aromatic Bond Count22
2D diagram of A1H6J
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Chemical Component Summary

Namemethyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate
Systematic Name (OpenEye OEToolkits)methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate
FormulaC28 H30 Cl N3 O4 S2
Molecular Weight572.138
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3
SMILESOpenEye OEToolkits2.0.7COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4
Canonical SMILESCACTVS3.385 COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4
InChIInChI1.06 InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3
InChIKeyInChI1.06 HLMKERMBMTYMMV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171365684