butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate

C24H22FN3O5S — CID 23217909

IUPACbutyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
SMILESCCCCOC(=O)COc1nc(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C24H22FN3O5S/c1-2-3-13-32-22(29)16-33-24-18(15-26)14-21(23(27-24)17-9-11-19(25)12-10-17)28-34(30,31)20-7-5-4-6-8-20/h4-12,14,28H,2-3,13,16H2,1H3
InChIKeyHVRHEUKZHUFFLG-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.28
Rot. Bonds10

About butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate

butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate (PubChem CID 23217909) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
PubChem CID23217909
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Namebutyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate
SMILESCCCCOC(=O)COc1nc(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C24H22FN3O5S/c1-2-3-13-32-22(29)16-33-24-18(15-26)14-21(23(27-24)17-9-11-19(25)12-10-17)28-34(30,31)20-7-5-4-6-8-20/h4-12,14,28H,2-3,13,16H2,1H3
InChIKeyHVRHEUKZHUFFLG-UHFFFAOYSA-N
XLogP4.28
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
The IUPAC name of butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate (CID 23217909) is butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate.
What is the SMILES notation for butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
The canonical SMILES for butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate is CCCCOC(=O)COc1nc(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccccc2)cc1C#N.
What is the InChIKey of butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
The InChIKey is HVRHEUKZHUFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-2-3-13-32-22(29)16-33-24-18(15-26)14-21(23(27-24)17-9-11-19(25)12-10-17)28-34(30,31)20-7-5-4-6-8-20/h4-12,14,28H,2-3,13,16H2,1H3.
What are the key properties of butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate?
butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate has a molecular weight of 483.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(benzenesulfonamido)-3-cyano-6-(4-fluorophenyl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 23217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).