A1H6H

5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count77
Aromatic Bond Count18
2D diagram of A1H6H
Toggle HydrogenToggle Labels

Chemical Component Summary

Name5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one
Systematic Name (OpenEye OEToolkits)5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one
FormulaC30 H33 Cl N4 O3 S
Molecular Weight565.126
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
SMILESOpenEye OEToolkits2.0.7CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2cc(ccc12)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
Canonical SMILESOpenEye OEToolkits2.0.7 CN1c2ccc(cc2N(C1=O)C)S(=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(c5)Cl)c6ccccc6
InChIInChI1.06 InChI=1S/C30H33ClN4O3S/c1-33-27-11-9-24(17-28(27)34(2)29(33)36)39(37,38)35-14-12-30(13-15-35)18-23(19-30)32-20-21-8-10-25(26(31)16-21)22-6-4-3-5-7-22/h3-11,16-17,23,32H,12-15,18-20H2,1-2H3
InChIKeyInChI1.06 VXLVVZOFGXUTDP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171365678