[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate

C20H22N2O5S — CID 2998312

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O5S/c1-22(16-11-12-28(25,26)14-16)19(23)13-27-20(24)17-9-5-6-10-18(17)21-15-7-3-2-4-8-15/h2-10,16,21H,11-14H2,1H3
InChIKeyKRJVKSXXORFCAF-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.23
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate (PubChem CID 2998312) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
PubChem CID2998312
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22N2O5S/c1-22(16-11-12-28(25,26)14-16)19(23)13-27-20(24)17-9-5-6-10-18(17)21-15-7-3-2-4-8-15/h2-10,16,21H,11-14H2,1H3
InChIKeyKRJVKSXXORFCAF-UHFFFAOYSA-N
XLogP2.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate (CID 2998312) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate is CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate?
The InChIKey is KRJVKSXXORFCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-22(16-11-12-28(25,26)14-16)19(23)13-27-20(24)17-9-5-6-10-18(17)21-15-7-3-2-4-8-15/h2-10,16,21H,11-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate is sourced from PubChem (CID 2998312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).