[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate

C21H22FNO6S — CID 25163217

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H22FNO6S/c1-23(17-10-11-30(26,27)14-17)20(24)13-29-21(25)18-4-2-3-5-19(18)28-12-15-6-8-16(22)9-7-15/h2-9,17H,10-14H2,1H3
InChIKeyRBKVVLLNWZCLFT-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.21
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 25163217) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID25163217
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H22FNO6S/c1-23(17-10-11-30(26,27)14-17)20(24)13-29-21(25)18-4-2-3-5-19(18)28-12-15-6-8-16(22)9-7-15/h2-9,17H,10-14H2,1H3
InChIKeyRBKVVLLNWZCLFT-UHFFFAOYSA-N
XLogP2.21
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 25163217) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate is CN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is RBKVVLLNWZCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6S/c1-23(17-10-11-30(26,27)14-17)20(24)13-29-21(25)18-4-2-3-5-19(18)28-12-15-6-8-16(22)9-7-15/h2-9,17H,10-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 435.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 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-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 25163217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).