A1H6G

~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine

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

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count72
Aromatic Bond Count22
2D diagram of A1H6G
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Chemical Component Summary

Name~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
Systematic Name (OpenEye OEToolkits)~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-7-azaspiro[3.5]nonan-2-amine
FormulaC29 H30 Cl N3 O2 S2
Molecular Weight552.15
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILESOpenEye OEToolkits2.0.7Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
Canonical SMILESCACTVS3.385 Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nc2ccc(cc2s1)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
InChIInChI1.06 InChI=1S/C29H30ClN3O2S2/c1-20-32-27-10-8-24(16-28(27)36-20)37(34,35)33-13-11-29(12-14-33)17-23(18-29)31-19-21-7-9-25(26(30)15-21)22-5-3-2-4-6-22/h2-10,15-16,23,31H,11-14,17-19H2,1H3
InChIKeyInChI1.06 KGQFEPCEZKSRQT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171365681