[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C18H18FNO5S — CID 7752843

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)c(F)c1
InChIInChI=1S/C18H18FNO5S/c1-12-3-8-16(15(19)9-12)20-17(21)10-25-18(22)14-6-4-13(5-7-14)11-26(2,23)24/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyDYVJCWOWNOPLHN-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.47
Rot. Bonds6

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752843) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752843
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)c(F)c1
InChIInChI=1S/C18H18FNO5S/c1-12-3-8-16(15(19)9-12)20-17(21)10-25-18(22)14-6-4-13(5-7-14)11-26(2,23)24/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyDYVJCWOWNOPLHN-UHFFFAOYSA-N
XLogP2.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7752843) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is DYVJCWOWNOPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-12-3-8-16(15(19)9-12)20-17(21)10-25-18(22)14-6-4-13(5-7-14)11-26(2,23)24/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 379.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).