[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C14H14Cl2FNO5S — CID 8650584

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCN(C(=O)COC(=O)c1cc(F)c(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14Cl2FNO5S/c1-18(8-2-3-24(21,22)7-8)13(19)6-23-14(20)9-4-12(17)11(16)5-10(9)15/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyWMEFUNAACNDCIW-QMMMGPOBSA-N
MW398.24 g/mol
LogP1.93
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8650584) has the molecular formula C14H14Cl2FNO5S and a molecular weight of 398.24 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8650584
Molecular FormulaC14H14Cl2FNO5S
Molecular Weight398.24 g/mol
Exact Mass397.00
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCN(C(=O)COC(=O)c1cc(F)c(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14Cl2FNO5S/c1-18(8-2-3-24(21,22)7-8)13(19)6-23-14(20)9-4-12(17)11(16)5-10(9)15/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyWMEFUNAACNDCIW-QMMMGPOBSA-N
XLogP1.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 5123376
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156062
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 8650584) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is CN(C(=O)COC(=O)c1cc(F)c(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is WMEFUNAACNDCIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14Cl2FNO5S/c1-18(8-2-3-24(21,22)7-8)13(19)6-23-14(20)9-4-12(17)11(16)5-10(9)15/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 398.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8650584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).