[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C21H23FN2O6S — CID 24978728

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O6S/c1-15-3-9-18(10-4-15)31(28,29)12-11-21(27)30-14-20(26)24(2)13-19(25)23-17-7-5-16(22)6-8-17/h3-10H,11-14H2,1-2H3,(H,23,25)
InChIKeyVOLLFEUNDNEZEL-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.94
Rot. Bonds9

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24978728) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24978728
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O6S/c1-15-3-9-18(10-4-15)31(28,29)12-11-21(27)30-14-20(26)24(2)13-19(25)23-17-7-5-16(22)6-8-17/h3-10H,11-14H2,1-2H3,(H,23,25)
InChIKeyVOLLFEUNDNEZEL-UHFFFAOYSA-N
XLogP1.94
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 24978728) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is VOLLFEUNDNEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-15-3-9-18(10-4-15)31(28,29)12-11-21(27)30-14-20(26)24(2)13-19(25)23-17-7-5-16(22)6-8-17/h3-10H,11-14H2,1-2H3,(H,23,25).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 450.49 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24978728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).