azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone

C23H36N2O3S — CID 24816848

IUPACazocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)c1C
InChIInChI=1S/C23H36N2O3S/c1-17-16-18(2)20(4)22(19(17)3)29(27,28)25-14-10-21(11-15-25)23(26)24-12-8-6-5-7-9-13-24/h16,21H,5-15H2,1-4H3
InChIKeyISHQTUFYZHQUBA-UHFFFAOYSA-N
MW420.62 g/mol
LogP4.11
Rot. Bonds3

About azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone

azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 24816848) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID24816848
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Nameazocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)c1C
InChIInChI=1S/C23H36N2O3S/c1-17-16-18(2)20(4)22(19(17)3)29(27,28)25-14-10-21(11-15-25)23(26)24-12-8-6-5-7-9-13-24/h16,21H,5-15H2,1-4H3
InChIKeyISHQTUFYZHQUBA-UHFFFAOYSA-N
XLogP4.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 24816848) is azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)c1C.
What is the InChIKey of azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is ISHQTUFYZHQUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-17-16-18(2)20(4)22(19(17)3)29(27,28)25-14-10-21(11-15-25)23(26)24-12-8-6-5-7-9-13-24/h16,21H,5-15H2,1-4H3.
What are the key properties of azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 420.62 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 24816848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).