[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

C23H28N2O5S — CID 3947072

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O5S/c1-4-25(18-12-13-31(28,29)15-18)22(26)14-30-23(27)19-9-5-6-10-21(19)24-20-11-7-8-16(2)17(20)3/h5-11,18,24H,4,12-15H2,1-3H3
InChIKeyCERBKJPCHDZOFK-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.24
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 3947072) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID3947072
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O5S/c1-4-25(18-12-13-31(28,29)15-18)22(26)14-30-23(27)19-9-5-6-10-21(19)24-20-11-7-8-16(2)17(20)3/h5-11,18,24H,4,12-15H2,1-3H3
InChIKeyCERBKJPCHDZOFK-UHFFFAOYSA-N
XLogP3.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.24
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)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 3947072) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is CCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is CERBKJPCHDZOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-25(18-12-13-31(28,29)15-18)22(26)14-30-23(27)19-9-5-6-10-21(19)24-20-11-7-8-16(2)17(20)3/h5-11,18,24H,4,12-15H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.24, 7 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)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 3947072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).