[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C18H18FNO5S — CID 7168529

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C18H18FNO5S/c1-13-5-7-16(8-6-13)26(23,24)10-9-18(22)25-12-17(21)20-15-4-2-3-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyPOWUYFWCTFMPHK-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.48
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168529) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168529
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C18H18FNO5S/c1-13-5-7-16(8-6-13)26(23,24)10-9-18(22)25-12-17(21)20-15-4-2-3-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyPOWUYFWCTFMPHK-UHFFFAOYSA-N
XLogP2.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4785090
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197279
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976982
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212445
3-(4-tert-butylphenyl)sulfonyl-N-(3-fluorophenyl)propanamide
CID 110425753
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954051
N-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 3421684

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168529) is [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is POWUYFWCTFMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-13-5-7-16(8-6-13)26(23,24)10-9-18(22)25-12-17(21)20-15-4-2-3-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 379.41 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).