3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid

C19H21FN2O6S — CID 14620911

IUPAC3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C19H21FN2O6S/c20-16-12-14(8-11-22-29(26,27)15-4-2-1-3-5-15)6-7-17(16)28-13-18(23)21-10-9-19(24)25/h1-7,12,22H,8-11,13H2,(H,21,23)(H,24,25)
InChIKeyWRRMMKHOYAMWHO-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.32
Rot. Bonds11

About 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid

3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid (PubChem CID 14620911) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
PubChem CID14620911
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C19H21FN2O6S/c20-16-12-14(8-11-22-29(26,27)15-4-2-1-3-5-15)6-7-17(16)28-13-18(23)21-10-9-19(24)25/h1-7,12,22H,8-11,13H2,(H,21,23)(H,24,25)
InChIKeyWRRMMKHOYAMWHO-UHFFFAOYSA-N
XLogP1.32
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid (CID 14620911) is 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The InChIKey is WRRMMKHOYAMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S/c20-16-12-14(8-11-22-29(26,27)15-4-2-1-3-5-15)6-7-17(16)28-13-18(23)21-10-9-19(24)25/h1-7,12,22H,8-11,13H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid has a molecular weight of 424.45 g/mol, XLogP of 1.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 14620911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).