azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

C20H30N2O3S — CID 25162393

IUPACazocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-17-7-9-19(10-8-17)26(24,25)22-15-11-18(12-16-22)20(23)21-13-5-3-2-4-6-14-21/h7-10,18H,2-6,11-16H2,1H3
InChIKeyNPMYJOAJHPDWGK-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.19
Rot. Bonds3

About azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 25162393) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID25162393
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Nameazocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-17-7-9-19(10-8-17)26(24,25)22-15-11-18(12-16-22)20(23)21-13-5-3-2-4-6-14-21/h7-10,18H,2-6,11-16H2,1H3
InChIKeyNPMYJOAJHPDWGK-UHFFFAOYSA-N
XLogP3.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.19
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-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 25162393) is azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCC3)CC2)cc1.
What is the InChIKey of azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is NPMYJOAJHPDWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-17-7-9-19(10-8-17)26(24,25)22-15-11-18(12-16-22)20(23)21-13-5-3-2-4-6-14-21/h7-10,18H,2-6,11-16H2,1H3.
What are the key properties of azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 378.54 g/mol, XLogP of 3.19, 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-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 25162393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).