[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C21H22FNO5S — CID 7397933

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO5S/c1-16-4-6-17(7-5-16)12-14-29(26,27)23-15-21(25)28-13-2-3-20(24)18-8-10-19(22)11-9-18/h4-12,14,23H,2-3,13,15H2,1H3/b14-12+
InChIKeyNKHVLIJBCDYJGH-WYMLVPIESA-N
MW419.47 g/mol
LogP3.23
Rot. Bonds10

About [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 7397933) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID7397933
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO5S/c1-16-4-6-17(7-5-16)12-14-29(26,27)23-15-21(25)28-13-2-3-20(24)18-8-10-19(22)11-9-18/h4-12,14,23H,2-3,13,15H2,1H3/b14-12+
InChIKeyNKHVLIJBCDYJGH-WYMLVPIESA-N
XLogP3.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 7397933) is [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCCCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is NKHVLIJBCDYJGH-WYMLVPIESA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-16-4-6-17(7-5-16)12-14-29(26,27)23-15-21(25)28-13-2-3-20(24)18-8-10-19(22)11-9-18/h4-12,14,23H,2-3,13,15H2,1H3/b14-12+.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 419.47 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 7397933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).