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

C22H26N2O5S — CID 3477046

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C22H26N2O5S/c1-15-7-6-10-19(16(15)2)23-20-9-5-4-8-18(20)22(26)29-13-21(25)24(3)17-11-12-30(27,28)14-17/h4-10,17,23H,11-14H2,1-3H3
InChIKeyDHGZULLJAAUTSF-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.85
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 3477046) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID3477046
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C22H26N2O5S/c1-15-7-6-10-19(16(15)2)23-20-9-5-4-8-18(20)22(26)29-13-21(25)24(3)17-11-12-30(27,28)14-17/h4-10,17,23H,11-14H2,1-3H3
InChIKeyDHGZULLJAAUTSF-UHFFFAOYSA-N
XLogP2.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.85
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-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 3477046) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is DHGZULLJAAUTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-7-6-10-19(16(15)2)23-20-9-5-4-8-18(20)22(26)29-13-21(25)24(3)17-11-12-30(27,28)14-17/h4-10,17,23H,11-14H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.85, 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-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 3477046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).