1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane

C20H32N2O2S — CID 118308375

IUPAC1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1
InChIInChI=1S/C20H32N2O2S/c1-16-14-17(2)20(18(3)15-16)25(23,24)22-12-8-19(9-13-22)21-10-6-4-5-7-11-21/h14-15,19H,4-13H2,1-3H3
InChIKeyASEDRENIXYQKTG-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.64
Rot. Bonds3

About 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane

1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane (PubChem CID 118308375) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane.

Molecular Properties

Compound Name1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane
PubChem CID118308375
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1
InChIInChI=1S/C20H32N2O2S/c1-16-14-17(2)20(18(3)15-16)25(23,24)22-12-8-19(9-13-22)21-10-6-4-5-7-11-21/h14-15,19H,4-13H2,1-3H3
InChIKeyASEDRENIXYQKTG-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(Mesitylsulfonyl)-4-methyl-1,4'-bipiperidine
CID 91664325
4-Propan-2-yl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308350
4-Methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 2911561
1-(4-Methyl benzene)-sulfonyl-cis-2,6-dimethylpiperidine
CID 27764355
4-ethyl-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57393432
3-(1-(Mesitylsulfonyl)piperidin-4-yl)-6-methyl-1,3-oxazinane
CID 118308349
4-Phenyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308393
4-Benzyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308406
3,5-Dimethyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308408
1-(Mesitylsulfonyl)-4-(1-methylpiperidin-4-yl)piperazine
CID 118308425
4-[(4-Fluorophenyl)methyl]-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 138627958
4-[(2-Fluorophenyl)methyl]-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 138627965

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane?
The IUPAC name of 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane (CID 118308375) is 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane.
What is the SMILES notation for 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane?
The canonical SMILES for 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane is Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1.
What is the InChIKey of 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane?
The InChIKey is ASEDRENIXYQKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-16-14-17(2)20(18(3)15-16)25(23,24)22-12-8-19(9-13-22)21-10-6-4-5-7-11-21/h14-15,19H,4-13H2,1-3H3.
What are the key properties of 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane?
1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane has a molecular weight of 364.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]azepane is sourced from PubChem (CID 118308375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).