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

C22H25ClN2O2S — CID 118721923

IUPAC13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H25ClN2O2S/c1-2-14-28(26,27)25-12-9-16(10-13-25)21-20-8-7-19(23)15-18(20)6-5-17-4-3-11-24-22(17)21/h3-4,7-8,11,15H,2,5-6,9-10,12-14H2,1H3
InChIKeyMQRYPNWHTGJJKM-UHFFFAOYSA-N
MW416.97 g/mol
LogP4.47
Rot. Bonds3

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

13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 118721923) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 13-chloro-2-(1-propylsulfonylpiperidin-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-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID118721923
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Name13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H25ClN2O2S/c1-2-14-28(26,27)25-12-9-16(10-13-25)21-20-8-7-19(23)15-18(20)6-5-17-4-3-11-24-22(17)21/h3-4,7-8,11,15H,2,5-6,9-10,12-14H2,1H3
InChIKeyMQRYPNWHTGJJKM-UHFFFAOYSA-N
XLogP4.47
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-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 13-chloro-2-(1-propylsulfonylpiperidin-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-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 118721923) is 13-chloro-2-(1-propylsulfonylpiperidin-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-propylsulfonylpiperidin-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-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is MQRYPNWHTGJJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-2-14-28(26,27)25-12-9-16(10-13-25)21-20-8-7-19(23)15-18(20)6-5-17-4-3-11-24-22(17)21/h3-4,7-8,11,15H,2,5-6,9-10,12-14H2,1H3.
What are the key properties of 13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 416.97 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 118721923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).