[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C20H20F2N2O7S2 — CID 4272444

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F2N2O7S2/c1-24(15-7-8-32(27,28)12-15)19(25)11-31-20(26)13-3-2-4-14(9-13)23-33(29,30)16-5-6-17(21)18(22)10-16/h2-6,9-10,15,23H,7-8,11-12H2,1H3
InChIKeyYIZHDKJXFLUTKR-UHFFFAOYSA-N
MW502.52 g/mol
LogP1.57
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 4272444) has the molecular formula C20H20F2N2O7S2 and a molecular weight of 502.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID4272444
Molecular FormulaC20H20F2N2O7S2
Molecular Weight502.52 g/mol
Exact Mass502.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F2N2O7S2/c1-24(15-7-8-32(27,28)12-15)19(25)11-31-20(26)13-3-2-4-14(9-13)23-33(29,30)16-5-6-17(21)18(22)10-16/h2-6,9-10,15,23H,7-8,11-12H2,1H3
InChIKeyYIZHDKJXFLUTKR-UHFFFAOYSA-N
XLogP1.57
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 4272444) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is CN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is YIZHDKJXFLUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O7S2/c1-24(15-7-8-32(27,28)12-15)19(25)11-31-20(26)13-3-2-4-14(9-13)23-33(29,30)16-5-6-17(21)18(22)10-16/h2-6,9-10,15,23H,7-8,11-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 502.52 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4272444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).