3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid

C22H27NO5S — CID 160955841

IUPAC3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid
SMILESCCC(C=C(C)C)C(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H27NO5S/c1-5-18(13-16(2)3)22(21(24)25,14-17-7-6-12-23-15-17)29(26,27)20-10-8-19(28-4)9-11-20/h6-13,15,18H,5,14H2,1-4H3,(H,24,25)
InChIKeySWJJGNQVGDXXIF-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.92
Rot. Bonds9

About 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid

3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid (PubChem CID 160955841) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid
PubChem CID160955841
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid
SMILESCCC(C=C(C)C)C(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H27NO5S/c1-5-18(13-16(2)3)22(21(24)25,14-17-7-6-12-23-15-17)29(26,27)20-10-8-19(28-4)9-11-20/h6-13,15,18H,5,14H2,1-4H3,(H,24,25)
InChIKeySWJJGNQVGDXXIF-UHFFFAOYSA-N
XLogP3.92
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid?
The IUPAC name of 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid (CID 160955841) is 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid.
What is the SMILES notation for 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid?
The canonical SMILES for 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid is CCC(C=C(C)C)C(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid?
The InChIKey is SWJJGNQVGDXXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-5-18(13-16(2)3)22(21(24)25,14-17-7-6-12-23-15-17)29(26,27)20-10-8-19(28-4)9-11-20/h6-13,15,18H,5,14H2,1-4H3,(H,24,25).
What are the key properties of 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid?
3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid has a molecular weight of 417.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid is sourced from PubChem (CID 160955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).