ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine

C24H35NO3S — CID 143656895

IUPACethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine
SMILESCC.CCS(=O)(=O)c1cccc(-c2ccc(OCC3CCN(C)CC3)c(C)c2)c1
InChIInChI=1S/C22H29NO3S.C2H6/c1-4-27(24,25)21-7-5-6-19(15-21)20-8-9-22(17(2)14-20)26-16-18-10-12-23(3)13-11-18;1-2/h5-9,14-15,18H,4,10-13,16H2,1-3H3;1-2H3
InChIKeyMOYYRDLASGYJTH-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.20
Rot. Bonds6

About ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine

ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine (PubChem CID 143656895) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine.

Molecular Properties

Compound Nameethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine
PubChem CID143656895
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Nameethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine
SMILESCC.CCS(=O)(=O)c1cccc(-c2ccc(OCC3CCN(C)CC3)c(C)c2)c1
InChIInChI=1S/C22H29NO3S.C2H6/c1-4-27(24,25)21-7-5-6-19(15-21)20-8-9-22(17(2)14-20)26-16-18-10-12-23(3)13-11-18;1-2/h5-9,14-15,18H,4,10-13,16H2,1-3H3;1-2H3
InChIKeyMOYYRDLASGYJTH-UHFFFAOYSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine
CID 44456112
1-[2-[4-[(2-Methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine
CID 71503019
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 71976352
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-N-methylethanamine
CID 72115697
(S)-1-(4-ethoxy-3-tolylsulfonyl)-3-(p-fluorophenylsulfonyl)piperidine
CID 99903365
4-[4-[2-[2-(4-Thiomorpholin-4-ylbutoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butyl]thiomorpholine
CID 168273657
1-[4-[2-[2-(4-Piperidin-1-ylbutoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butyl]piperidine
CID 168295371
1-[[6-(4-methylsulfonylphenyl)-2H-chromen-2-yl]methyl]-4-propylpiperidine
CID 172437830
1,1-Dimethylethyl 4-({[3-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993711
1,1-Dimethylethyl 4-({[2'-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993712
1-Methylethyl 4-({[2'-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24994029
1-Methylethyl 4-({[3-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24994031

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine?
The IUPAC name of ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine (CID 143656895) is ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine.
What is the SMILES notation for ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine?
The canonical SMILES for ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine is CC.CCS(=O)(=O)c1cccc(-c2ccc(OCC3CCN(C)CC3)c(C)c2)c1.
What is the InChIKey of ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine?
The InChIKey is MOYYRDLASGYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S.C2H6/c1-4-27(24,25)21-7-5-6-19(15-21)20-8-9-22(17(2)14-20)26-16-18-10-12-23(3)13-11-18;1-2/h5-9,14-15,18H,4,10-13,16H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine?
ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine has a molecular weight of 417.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine is sourced from PubChem (CID 143656895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).