[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate

C19H19FN2O5S — CID 2647060

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19FN2O5S/c20-13-5-7-14(8-6-13)21-17-4-2-1-3-16(17)19(24)27-11-18(23)22-15-9-10-28(25,26)12-15/h1-8,15,21H,9-12H2,(H,22,23)/t15-/m1/s1
InChIKeyLOVMPASTAQEUPL-OAHLLOKOSA-N
MW406.44 g/mol
LogP2.03
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate (PubChem CID 2647060) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate
PubChem CID2647060
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19FN2O5S/c20-13-5-7-14(8-6-13)21-17-4-2-1-3-16(17)19(24)27-11-18(23)22-15-9-10-28(25,26)12-15/h1-8,15,21H,9-12H2,(H,22,23)/t15-/m1/s1
InChIKeyLOVMPASTAQEUPL-OAHLLOKOSA-N
XLogP2.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate (CID 2647060) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate is O=C(COC(=O)c1ccccc1Nc1ccc(F)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
The InChIKey is LOVMPASTAQEUPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c20-13-5-7-14(8-6-13)21-17-4-2-1-3-16(17)19(24)27-11-18(23)22-15-9-10-28(25,26)12-15/h1-8,15,21H,9-12H2,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate has a molecular weight of 406.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate is sourced from PubChem (CID 2647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).