2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid

C16H16FNO5S2 — CID 10249487

IUPAC2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FNO5S2/c17-12-1-7-15(8-2-12)25(21,22)18-9-10-24-14-5-3-13(4-6-14)23-11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyXQBFHXLYVDJWQL-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.36
Rot. Bonds9

About 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid

2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 10249487) has the molecular formula C16H16FNO5S2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID10249487
Molecular FormulaC16H16FNO5S2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC Name2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(SCCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FNO5S2/c17-12-1-7-15(8-2-12)25(21,22)18-9-10-24-14-5-3-13(4-6-14)23-11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyXQBFHXLYVDJWQL-UHFFFAOYSA-N
XLogP2.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.36
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

2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
2-[2-[(4-fluorophenyl)sulfonylamino]ethoxy]acetic acid
CID 79457001
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
2-[4-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]ethyl]phenoxy]acetic acid
CID 119255389
2-[4-[2-(octylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
CID 142633119
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
CID 106220067
N-[3-(4-fluorophenoxy)propyl]benzenesulfonamide
CID 110288244
methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
CID 10340660
N-[2-(4-ethoxyphenoxy)ethyl]-4-fluorobenzenesulfonamide
CID 40753911
2-[4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]phenoxy]acetic acid
CID 106168686
2-[4-[(4-fluoro-2-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 56812215

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (CID 10249487) is 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is O=C(O)COc1ccc(SCCNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is XQBFHXLYVDJWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S2/c17-12-1-7-15(8-2-12)25(21,22)18-9-10-24-14-5-3-13(4-6-14)23-11-16(19)20/h1-8,18H,9-11H2,(H,19,20).
What are the key properties of 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 385.44 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10249487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).