[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C21H23FN2O4S — CID 7352664

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C21H23FN2O4S/c1-14-4-9-18(10-15(14)2)29-13-21(27)28-12-20(26)24(3)11-19(25)23-17-7-5-16(22)6-8-17/h4-10H,11-13H2,1-3H3,(H,23,25)
InChIKeyXADJWMMJTFNYKP-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.17
Rot. Bonds8

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352664) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352664
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C21H23FN2O4S/c1-14-4-9-18(10-15(14)2)29-13-21(27)28-12-20(26)24(3)11-19(25)23-17-7-5-16(22)6-8-17/h4-10H,11-13H2,1-3H3,(H,23,25)
InChIKeyXADJWMMJTFNYKP-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352664) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1C.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is XADJWMMJTFNYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-14-4-9-18(10-15(14)2)29-13-21(27)28-12-20(26)24(3)11-19(25)23-17-7-5-16(22)6-8-17/h4-10H,11-13H2,1-3H3,(H,23,25).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 418.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).