A1H6I

~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine

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

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count70
Aromatic Bond Count22
2D diagram of A1H6I
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Chemical Component Summary

Name~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
Systematic Name (OpenEye OEToolkits)~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
FormulaC28 H30 Cl N3 O2 S2
Molecular Weight540.14
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3
SMILESOpenEye OEToolkits2.0.7Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
Canonical SMILESCACTVS3.385 Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC(CC3)CCNCc4ccc(c(c4)Cl)c5ccccc5
InChIInChI1.06 InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3
InChIKeyInChI1.06 RRAQQFDWFGIGMQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171365682