(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid

C17H23NO5S — CID 66754987

IUPAC(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C17H23NO5S/c1-12-10-15(23-3)11-13(2)17(12)24(21,22)18-9-5-4-6-14(18)7-8-16(19)20/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,19,20)/b8-7+
InChIKeyPRYKXHXGUCVNTD-BQYQJAHWSA-N
MW353.44 g/mol
LogP2.50
Rot. Bonds5

About (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid

(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid (PubChem CID 66754987) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
PubChem CID66754987
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C17H23NO5S/c1-12-10-15(23-3)11-13(2)17(12)24(21,22)18-9-5-4-6-14(18)7-8-16(19)20/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,19,20)/b8-7+
InChIKeyPRYKXHXGUCVNTD-BQYQJAHWSA-N
XLogP2.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
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
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973
methyl 4-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]pentanoate
CID 67316486
1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120558102
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
1-(4-methoxy-2,6-dimethylphenyl)sulfonylazepane
CID 47173260
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
CID 90986622
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
2-(cyclopentylidenemethyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 134999674
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110871730

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid (CID 66754987) is (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid is COc1cc(C)c(S(=O)(=O)N2CCCCC2/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
The InChIKey is PRYKXHXGUCVNTD-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-10-15(23-3)11-13(2)17(12)24(21,22)18-9-5-4-6-14(18)7-8-16(19)20/h7-8,10-11,14H,4-6,9H2,1-3H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
(E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid has a molecular weight of 353.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 66754987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).