methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate

C20H31NO5S — CID 67316486

IUPACmethyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
SMILESCOC(=O)CCC(C)C1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C20H31NO5S/c1-14(9-10-19(22)26-5)18-8-6-7-11-21(18)27(23,24)20-15(2)12-17(25-4)13-16(20)3/h12-14,18H,6-11H2,1-5H3
InChIKeyNUSWZKWEXFQZHO-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.44
Rot. Bonds7

About methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate

methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate (PubChem CID 67316486) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
PubChem CID67316486
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Namemethyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
SMILESCOC(=O)CCC(C)C1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C20H31NO5S/c1-14(9-10-19(22)26-5)18-8-6-7-11-21(18)27(23,24)20-15(2)12-17(25-4)13-16(20)3/h12-14,18H,6-11H2,1-5H3
InChIKeyNUSWZKWEXFQZHO-UHFFFAOYSA-N
XLogP3.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754987
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
N-(1-benzylpyrrolidin-3-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]propanamide
CID 91172972
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
(1R)-1-[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124688177
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973
ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
1-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978472
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
[1-(2,4,6-trimethoxyphenyl)sulfonylpiperidin-2-yl]methanamine
CID 120874755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate?
The IUPAC name of methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate (CID 67316486) is methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate.
What is the SMILES notation for methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate?
The canonical SMILES for methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate is COC(=O)CCC(C)C1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate?
The InChIKey is NUSWZKWEXFQZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-14(9-10-19(22)26-5)18-8-6-7-11-21(18)27(23,24)20-15(2)12-17(25-4)13-16(20)3/h12-14,18H,6-11H2,1-5H3.
What are the key properties of methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate?
methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate has a molecular weight of 397.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate is sourced from PubChem (CID 67316486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).