[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C17H15BrFNO3S — CID 7355326

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(NC(=O)COC(=O)CSc2ccccc2F)ccc1Br
InChIInChI=1S/C17H15BrFNO3S/c1-11-8-12(6-7-13(11)18)20-16(21)9-23-17(22)10-24-15-5-3-2-4-14(15)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyILHKHVPNWYOWHN-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.17
Rot. Bonds6

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355326) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355326
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(NC(=O)COC(=O)CSc2ccccc2F)ccc1Br
InChIInChI=1S/C17H15BrFNO3S/c1-11-8-12(6-7-13(11)18)20-16(21)9-23-17(22)10-24-15-5-3-2-4-14(15)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyILHKHVPNWYOWHN-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355326) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is Cc1cc(NC(=O)COC(=O)CSc2ccccc2F)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is ILHKHVPNWYOWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-11-8-12(6-7-13(11)18)20-16(21)9-23-17(22)10-24-15-5-3-2-4-14(15)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 412.28 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).