2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid

C16H15F2NO5S2 — CID 57203623

IUPAC2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid
SMILESO=C(O)COc1c(F)cc(C(S)CNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C16H15F2NO5S2/c17-12-6-10(7-13(18)16(12)24-9-15(20)21)14(25)8-19-26(22,23)11-4-2-1-3-5-11/h1-7,14,19,25H,8-9H2,(H,20,21)
InChIKeyLXNUAOJNJBCBFO-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.38
Rot. Bonds8

About 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid

2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid (PubChem CID 57203623) has the molecular formula C16H15F2NO5S2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid
PubChem CID57203623
Molecular FormulaC16H15F2NO5S2
Molecular Weight403.43 g/mol
Exact Mass403.04
IUPAC Name2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid
SMILESO=C(O)COc1c(F)cc(C(S)CNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C16H15F2NO5S2/c17-12-6-10(7-13(18)16(12)24-9-15(20)21)14(25)8-19-26(22,23)11-4-2-1-3-5-11/h1-7,14,19,25H,8-9H2,(H,20,21)
InChIKeyLXNUAOJNJBCBFO-UHFFFAOYSA-N
XLogP2.38
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57041859
2-[[2-(benzenesulfonamido)acetyl]amino]oxyacetic acid
CID 63914257
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 97248769
methyl 2-[2,6-difluoro-4-[2-(hexadecan-4-ylsulfonylamino)-1-sulfanylethyl]phenoxy]acetate
CID 57272139
[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
CID 151450795
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
2-[4-(2-methylsulfinylpropylsulfamoyl)phenoxy]acetic acid
CID 104656122
N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
CID 175016364
2-[4-[2-(benzenesulfonamido)propyl]-2-fluorophenoxy]acetic acid
CID 14579458
methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57291912

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid (CID 57203623) is 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid is O=C(O)COc1c(F)cc(C(S)CNS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid?
The InChIKey is LXNUAOJNJBCBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO5S2/c17-12-6-10(7-13(18)16(12)24-9-15(20)21)14(25)8-19-26(22,23)11-4-2-1-3-5-11/h1-7,14,19,25H,8-9H2,(H,20,21).
What are the key properties of 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid?
2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid is sourced from PubChem (CID 57203623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).