[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid

C20H28BNO6S — CID 18686349

IUPAC[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)OCC)CCN(B(C)O)CC2)cc1
InChIInChI=1S/C20H28BNO6S/c1-4-6-15-28-17-7-9-18(10-8-17)29(25,26)16-20(19(23)27-5-2)11-13-22(14-12-20)21(3)24/h7-10,24H,5,11-16H2,1-3H3
InChIKeyMDGRZKLXXPTFIM-UHFFFAOYSA-N
MW421.32 g/mol
LogP1.62
Rot. Bonds8

About [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid

[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid (PubChem CID 18686349) has the molecular formula C20H28BNO6S and a molecular weight of 421.32 g/mol. Its IUPAC name is [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid
PubChem CID18686349
Molecular FormulaC20H28BNO6S
Molecular Weight421.32 g/mol
Exact Mass421.17
IUPAC Name[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)OCC)CCN(B(C)O)CC2)cc1
InChIInChI=1S/C20H28BNO6S/c1-4-6-15-28-17-7-9-18(10-8-17)29(25,26)16-20(19(23)27-5-2)11-13-22(14-12-20)21(3)24/h7-10,24H,5,11-16H2,1-3H3
InChIKeyMDGRZKLXXPTFIM-UHFFFAOYSA-N
XLogP1.62
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 87599818
1-benzoyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-N-hydroxypiperidine-4-carboxamide;benzoyl chloride
CID 23513896
3-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[4-(ethoxymethyl)benzoyl]-N-hydroxypiperidine-3-carboxamide
CID 23655078
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-phenylpiperidin-4-ol;N-carbamoylformamide;isocyanatobenzene
CID 87966549
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
CID 54108312
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
CID 59509497
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387

Frequently Asked Questions

What is the IUPAC name of [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid (CID 18686349) is [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)OCC)CCN(B(C)O)CC2)cc1.
What is the InChIKey of [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid?
The InChIKey is MDGRZKLXXPTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO6S/c1-4-6-15-28-17-7-9-18(10-8-17)29(25,26)16-20(19(23)27-5-2)11-13-22(14-12-20)21(3)24/h7-10,24H,5,11-16H2,1-3H3.
What are the key properties of [4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid?
[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid has a molecular weight of 421.32 g/mol, XLogP of 1.62, 8 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)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 18686349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).