[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

C14H18ClFN2O5S — CID 7414283

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCC(C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O5S/c1-9(2)18-13(19)8-23-14(20)5-6-17-24(21,22)10-3-4-12(16)11(15)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyHYUQWGPZSGQQTE-UHFFFAOYSA-N
MW380.83 g/mol
LogP1.22
Rot. Bonds8

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7414283) has the molecular formula C14H18ClFN2O5S and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7414283
Molecular FormulaC14H18ClFN2O5S
Molecular Weight380.83 g/mol
Exact Mass380.06
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCC(C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O5S/c1-9(2)18-13(19)8-23-14(20)5-6-17-24(21,22)10-3-4-12(16)11(15)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyHYUQWGPZSGQQTE-UHFFFAOYSA-N
XLogP1.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 7414283) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is CC(C)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is HYUQWGPZSGQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O5S/c1-9(2)18-13(19)8-23-14(20)5-6-17-24(21,22)10-3-4-12(16)11(15)7-10/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 380.83 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7414283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).