2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C26H25ClN2O2S — CID 10389736

IUPAC2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESO=S(=O)(Cc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2
InChIKeyMFEDOFBOGOJDQD-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.26
Rot. Bonds3

About 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 10389736) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10389736
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESO=S(=O)(Cc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2
InChIKeyMFEDOFBOGOJDQD-UHFFFAOYSA-N
XLogP5.26
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10389736) is 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is O=S(=O)(Cc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is MFEDOFBOGOJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2.
What are the key properties of 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 465.02 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 10389736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).