[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate

C17H17F2NO5S2 — CID 151450795

IUPAC[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
SMILESCC(=O)OCOc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C17H17F2NO5S2/c1-12(21)24-11-25-17-15(18)9-13(10-16(17)19)26-8-7-20-27(22,23)14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11H2,1H3
InChIKeyPGLHZWKSOORZCR-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.93
Rot. Bonds9

About [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate

[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate (PubChem CID 151450795) has the molecular formula C17H17F2NO5S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate.

Molecular Properties

Compound Name[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
PubChem CID151450795
Molecular FormulaC17H17F2NO5S2
Molecular Weight417.46 g/mol
Exact Mass417.05
IUPAC Name[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
SMILESCC(=O)OCOc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C17H17F2NO5S2/c1-12(21)24-11-25-17-15(18)9-13(10-16(17)19)26-8-7-20-27(22,23)14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11H2,1H3
InChIKeyPGLHZWKSOORZCR-UHFFFAOYSA-N
XLogP2.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
CID 175016364
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
CID 11744556
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
2-[2,6-difluoro-4-[2-(phenylsulfanylamino)ethylsulfanyl]phenoxy]acetamide
CID 145228359
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700
2-[4-[2-[benzenesulfonyl(methyl)amino]ethylsulfanyl]-2,6-difluorophenoxy]-N-methylacetamide
CID 142401733
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
2-[2,6-difluoro-4-[2-(hexadecylsulfonylamino)ethylsulfanyl]phenoxy]acetic acid
CID 11757326
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid
CID 57203623
N-[2-(3,4-difluorophenoxy)ethyl]benzenesulfonamide
CID 113102513

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate?
The IUPAC name of [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate (CID 151450795) is [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate.
What is the SMILES notation for [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate?
The canonical SMILES for [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate is CC(=O)OCOc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate?
The InChIKey is PGLHZWKSOORZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S2/c1-12(21)24-11-25-17-15(18)9-13(10-16(17)19)26-8-7-20-27(22,23)14-5-3-2-4-6-14/h2-6,9-10,20H,7-8,11H2,1H3.
What are the key properties of [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate?
[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate has a molecular weight of 417.46 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate is sourced from PubChem (CID 151450795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).