[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

C14H18ClFN2O6S — CID 7414289

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O6S/c1-23-7-6-17-13(19)9-24-14(20)4-5-18-25(21,22)10-2-3-12(16)11(15)8-10/h2-3,8,18H,4-7,9H2,1H3,(H,17,19)
InChIKeyJTVZHUVPTVZLEX-UHFFFAOYSA-N
MW396.82 g/mol
LogP0.45
Rot. Bonds10

About [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7414289) has the molecular formula C14H18ClFN2O6S and a molecular weight of 396.82 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7414289
Molecular FormulaC14H18ClFN2O6S
Molecular Weight396.82 g/mol
Exact Mass396.06
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O6S/c1-23-7-6-17-13(19)9-24-14(20)4-5-18-25(21,22)10-2-3-12(16)11(15)8-10/h2-3,8,18H,4-7,9H2,1H3,(H,17,19)
InChIKeyJTVZHUVPTVZLEX-UHFFFAOYSA-N
XLogP0.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 7414289) is [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is COCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is JTVZHUVPTVZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O6S/c1-23-7-6-17-13(19)9-24-14(20)4-5-18-25(21,22)10-2-3-12(16)11(15)8-10/h2-3,8,18H,4-7,9H2,1H3,(H,17,19).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 396.82 g/mol, XLogP of 0.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7414289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).