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

C14H15ClFNO5S — CID 6600609

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(F)cc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClFNO5S/c1-17(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(16)6-12(11)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyVXTVFAYPKVHWTD-JTQLQIEISA-N
MW363.79 g/mol
LogP1.28
Rot. Bonds4

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 6600609) has the molecular formula C14H15ClFNO5S and a molecular weight of 363.79 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID6600609
Molecular FormulaC14H15ClFNO5S
Molecular Weight363.79 g/mol
Exact Mass363.03
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(F)cc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClFNO5S/c1-17(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(16)6-12(11)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyVXTVFAYPKVHWTD-JTQLQIEISA-N
XLogP1.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 6600609) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is CN(C(=O)COC(=O)c1ccc(F)cc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is VXTVFAYPKVHWTD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClFNO5S/c1-17(10-4-5-23(20,21)8-10)13(18)7-22-14(19)11-3-2-9(16)6-12(11)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 363.79 g/mol, XLogP of 1.28, 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-chloro-4-fluorobenzoate is sourced from PubChem (CID 6600609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).