1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

C24H30ClN3O2S — CID 56848211

IUPAC1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESCCS(=O)(=O)N1CCN(c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H30ClN3O2S/c1-2-31(29,30)28-15-13-27(14-16-28)22-7-8-23-19(17-22)18-26-11-9-24(23,10-12-26)20-3-5-21(25)6-4-20/h3-8,17H,2,9-16,18H2,1H3
InChIKeyRLLIIRDYLONSJW-UHFFFAOYSA-N
MW460.04 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene

1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (PubChem CID 56848211) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
PubChem CID56848211
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
SMILESCCS(=O)(=O)N1CCN(c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H30ClN3O2S/c1-2-31(29,30)28-15-13-27(14-16-28)22-7-8-23-19(17-22)18-26-11-9-24(23,10-12-26)20-3-5-21(25)6-4-20/h3-8,17H,2,9-16,18H2,1H3
InChIKeyRLLIIRDYLONSJW-UHFFFAOYSA-N
XLogP3.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene (CID 56848211) is 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is CCS(=O)(=O)N1CCN(c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
The InChIKey is RLLIIRDYLONSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-2-31(29,30)28-15-13-27(14-16-28)22-7-8-23-19(17-22)18-26-11-9-24(23,10-12-26)20-3-5-21(25)6-4-20/h3-8,17H,2,9-16,18H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene?
1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene has a molecular weight of 460.04 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(4-ethylsulfonylpiperazin-1-yl)-9-azatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56848211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).