[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

C19H18ClFN2O4S — CID 24979354

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C19H18ClFN2O4S/c1-23(10-17(24)22-16-5-3-2-4-15(16)20)18(25)11-27-19(26)12-28-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,24)
InChIKeyDSBUZHVMOKHYBY-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.21
Rot. Bonds8

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 24979354) has the molecular formula C19H18ClFN2O4S and a molecular weight of 424.88 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID24979354
Molecular FormulaC19H18ClFN2O4S
Molecular Weight424.88 g/mol
Exact Mass424.07
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C19H18ClFN2O4S/c1-23(10-17(24)22-16-5-3-2-4-15(16)20)18(25)11-27-19(26)12-28-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,24)
InChIKeyDSBUZHVMOKHYBY-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 24979354) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CSc1ccc(F)cc1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is DSBUZHVMOKHYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S/c1-23(10-17(24)22-16-5-3-2-4-15(16)20)18(25)11-27-19(26)12-28-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,24).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 424.88 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 24979354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).