[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C17H15BrFNO3S — CID 7555391

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFNO3S/c1-11-4-2-3-5-15(11)24-10-17(22)23-9-16(21)20-14-7-6-12(18)8-13(14)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyZVRLCUNDRFOWCU-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.17
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7555391) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7555391
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFNO3S/c1-11-4-2-3-5-15(11)24-10-17(22)23-9-16(21)20-14-7-6-12(18)8-13(14)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyZVRLCUNDRFOWCU-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-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7555391) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is ZVRLCUNDRFOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c1-11-4-2-3-5-15(11)24-10-17(22)23-9-16(21)20-14-7-6-12(18)8-13(14)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)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-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7555391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).