methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate

C20H23FN2O6S — CID 14620900

IUPACmethyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C20H23FN2O6S/c1-28-20(25)10-11-22-19(24)14-29-18-8-7-15(13-17(18)21)9-12-23-30(26,27)16-5-3-2-4-6-16/h2-8,13,23H,9-12,14H2,1H3,(H,22,24)
InChIKeyOEWMFJXMRUDLMB-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.40
Rot. Bonds11

About methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate

methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate (PubChem CID 14620900) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate
PubChem CID14620900
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Namemethyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C20H23FN2O6S/c1-28-20(25)10-11-22-19(24)14-29-18-8-7-15(13-17(18)21)9-12-23-30(26,27)16-5-3-2-4-6-16/h2-8,13,23H,9-12,14H2,1H3,(H,22,24)
InChIKeyOEWMFJXMRUDLMB-UHFFFAOYSA-N
XLogP1.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate (CID 14620900) is methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate is COC(=O)CCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate?
The InChIKey is OEWMFJXMRUDLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-28-20(25)10-11-22-19(24)14-29-18-8-7-15(13-17(18)21)9-12-23-30(26,27)16-5-3-2-4-6-16/h2-8,13,23H,9-12,14H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate?
methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate has a molecular weight of 438.48 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate is sourced from PubChem (CID 14620900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).