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

C21H21ClN2O2S — CID 10092425

IUPAC13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC=CS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C21H21ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h2-4,7-8,11,14H,1,5-6,9-10,12-13H2
InChIKeyGUBVOGOFXDIUMZ-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.20
Rot. Bonds2

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

13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 10092425) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID10092425
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC=CS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C21H21ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h2-4,7-8,11,14H,1,5-6,9-10,12-13H2
InChIKeyGUBVOGOFXDIUMZ-UHFFFAOYSA-N
XLogP4.20
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 10092425) is 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is C=CS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is GUBVOGOFXDIUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h2-4,7-8,11,14H,1,5-6,9-10,12-13H2.
What are the key properties of 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 400.93 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 10092425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).