4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid

C24H31NO8S — CID 23513837

IUPAC4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCN(C(=O)C3(C)COC(C)(C)OC3)C(C(=O)O)C2)cc1
InChIInChI=1S/C24H31NO8S/c1-5-6-13-31-17-7-9-18(10-8-17)34(29,30)19-11-12-25(20(14-19)21(26)27)22(28)24(4)15-32-23(2,3)33-16-24/h7-10,19-20H,11-16H2,1-4H3,(H,26,27)
InChIKeyLWKZYFYBFXSYJJ-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.10
Rot. Bonds6

About 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid

4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid (PubChem CID 23513837) has the molecular formula C24H31NO8S and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid
PubChem CID23513837
Molecular FormulaC24H31NO8S
Molecular Weight493.58 g/mol
Exact Mass493.18
IUPAC Name4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCN(C(=O)C3(C)COC(C)(C)OC3)C(C(=O)O)C2)cc1
InChIInChI=1S/C24H31NO8S/c1-5-6-13-31-17-7-9-18(10-8-17)34(29,30)19-11-12-25(20(14-19)21(26)27)22(28)24(4)15-32-23(2,3)33-16-24/h7-10,19-20H,11-16H2,1-4H3,(H,26,27)
InChIKeyLWKZYFYBFXSYJJ-UHFFFAOYSA-N
XLogP2.10
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid (CID 23513837) is 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)C2CCN(C(=O)C3(C)COC(C)(C)OC3)C(C(=O)O)C2)cc1.
What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is LWKZYFYBFXSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO8S/c1-5-6-13-31-17-7-9-18(10-8-17)34(29,30)19-11-12-25(20(14-19)21(26)27)22(28)24(4)15-32-23(2,3)33-16-24/h7-10,19-20H,11-16H2,1-4H3,(H,26,27).
What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid?
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 493.58 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 23513837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).