3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid

C23H22FNO6S — CID 68690108

IUPAC3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H22FNO6S/c24-20-6-2-4-8-22(20)32(28,29)25-18-10-12-19(13-11-18)30-15-16-31-21-7-3-1-5-17(21)9-14-23(26)27/h1-8,10-13,25H,9,14-16H2,(H,26,27)
InChIKeyXZKPOJKOPMGEMV-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.10
Rot. Bonds11

About 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid

3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 68690108) has the molecular formula C23H22FNO6S and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
PubChem CID68690108
Molecular FormulaC23H22FNO6S
Molecular Weight459.50 g/mol
Exact Mass459.12
IUPAC Name3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H22FNO6S/c24-20-6-2-4-8-22(20)32(28,29)25-18-10-12-19(13-11-18)30-15-16-31-21-7-3-1-5-17(21)9-14-23(26)27/h1-8,10-13,25H,9,14-16H2,(H,26,27)
InChIKeyXZKPOJKOPMGEMV-UHFFFAOYSA-N
XLogP4.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 87540741
2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 68687829
3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 87541290
2-[2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 11540637
2-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]acetic acid
CID 11655897
2-[2-[2-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 68689364
4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 158940968
3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid;3-[2-[2-[4-(naphthalen-2-ylsulfonylamino)phenoxy]ethoxy]phenyl]propanoic acid
CID 159389218
2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 158268185
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-(2-fluorophenyl)propanoic acid
CID 2063866

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid (CID 68690108) is 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCCOc1ccc(NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?
The InChIKey is XZKPOJKOPMGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO6S/c24-20-6-2-4-8-22(20)32(28,29)25-18-10-12-19(13-11-18)30-15-16-31-21-7-3-1-5-17(21)9-14-23(26)27/h1-8,10-13,25H,9,14-16H2,(H,26,27).
What are the key properties of 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid?
3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68690108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).