[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C19H19FN2O5S — CID 7397941

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN2O5S/c1-14-2-4-15(5-3-14)10-11-28(25,26)21-12-19(24)27-13-18(23)22-17-8-6-16(20)7-9-17/h2-11,21H,12-13H2,1H3,(H,22,23)/b11-10+
InChIKeyYFBWQNSRZMJNEX-ZHACJKMWSA-N
MW406.44 g/mol
LogP2.21
Rot. Bonds8

About [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 7397941) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID7397941
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN2O5S/c1-14-2-4-15(5-3-14)10-11-28(25,26)21-12-19(24)27-13-18(23)22-17-8-6-16(20)7-9-17/h2-11,21H,12-13H2,1H3,(H,22,23)/b11-10+
InChIKeyYFBWQNSRZMJNEX-ZHACJKMWSA-N
XLogP2.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 7397941) is [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is YFBWQNSRZMJNEX-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-14-2-4-15(5-3-14)10-11-28(25,26)21-12-19(24)27-13-18(23)22-17-8-6-16(20)7-9-17/h2-11,21H,12-13H2,1H3,(H,22,23)/b11-10+.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 406.44 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 7397941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).