[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid

C14H22BNO6S — CID 175107678

IUPAC[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid
SMILESCCc1cccc(CC(NC(=O)CCS(C)(=O)=O)OB(O)O)c1
InChIInChI=1S/C14H22BNO6S/c1-3-11-5-4-6-12(9-11)10-14(22-15(18)19)16-13(17)7-8-23(2,20)21/h4-6,9,14,18-19H,3,7-8,10H2,1-2H3,(H,16,17)
InChIKeyAFWARQMHNFHDIR-UHFFFAOYSA-N
MW343.21 g/mol
LogP-0.35
Rot. Bonds9

About [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid

[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid (PubChem CID 175107678) has the molecular formula C14H22BNO6S and a molecular weight of 343.21 g/mol. Its IUPAC name is [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid.

Molecular Properties

Compound Name[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid
PubChem CID175107678
Molecular FormulaC14H22BNO6S
Molecular Weight343.21 g/mol
Exact Mass343.13
IUPAC Name[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid
SMILESCCc1cccc(CC(NC(=O)CCS(C)(=O)=O)OB(O)O)c1
InChIInChI=1S/C14H22BNO6S/c1-3-11-5-4-6-12(9-11)10-14(22-15(18)19)16-13(17)7-8-23(2,20)21/h4-6,9,14,18-19H,3,7-8,10H2,1-2H3,(H,16,17)
InChIKeyAFWARQMHNFHDIR-UHFFFAOYSA-N
XLogP-0.35
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid?
The IUPAC name of [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid (CID 175107678) is [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid.
What is the SMILES notation for [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid?
The canonical SMILES for [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid is CCc1cccc(CC(NC(=O)CCS(C)(=O)=O)OB(O)O)c1.
What is the InChIKey of [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid?
The InChIKey is AFWARQMHNFHDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO6S/c1-3-11-5-4-6-12(9-11)10-14(22-15(18)19)16-13(17)7-8-23(2,20)21/h4-6,9,14,18-19H,3,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid?
[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid has a molecular weight of 343.21 g/mol, XLogP of -0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid is sourced from PubChem (CID 175107678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).