[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C14H14ClF2NO5S — CID 3477043

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCN(C(=O)COC(=O)c1cc(F)c(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClF2NO5S/c1-18(8-2-3-24(21,22)7-8)13(19)6-23-14(20)9-4-11(16)12(17)5-10(9)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRYXPOIOWUGJUEF-UHFFFAOYSA-N
MW381.78 g/mol
LogP1.42
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 3477043) has the molecular formula C14H14ClF2NO5S and a molecular weight of 381.78 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID3477043
Molecular FormulaC14H14ClF2NO5S
Molecular Weight381.78 g/mol
Exact Mass381.02
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCN(C(=O)COC(=O)c1cc(F)c(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H14ClF2NO5S/c1-18(8-2-3-24(21,22)7-8)13(19)6-23-14(20)9-4-11(16)12(17)5-10(9)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyRYXPOIOWUGJUEF-UHFFFAOYSA-N
XLogP1.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate 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-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 3477043) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CN(C(=O)COC(=O)c1cc(F)c(F)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is RYXPOIOWUGJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO5S/c1-18(8-2-3-24(21,22)7-8)13(19)6-23-14(20)9-4-11(16)12(17)5-10(9)15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 381.78 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 3477043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).