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

C17H18FNO5S2 — CID 10318745

IUPAC2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCSc2ccc(OCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H18FNO5S2/c1-12-2-5-14(6-3-12)26(22,23)19-8-9-25-13-4-7-16(15(18)10-13)24-11-17(20)21/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeySWWMTVKUUTZEMU-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.67
Rot. Bonds9

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

2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 10318745) has the molecular formula C17H18FNO5S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID10318745
Molecular FormulaC17H18FNO5S2
Molecular Weight399.47 g/mol
Exact Mass399.06
IUPAC Name2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)NCCSc2ccc(OCC(=O)O)c(F)c2)cc1
InChIInChI=1S/C17H18FNO5S2/c1-12-2-5-14(6-3-12)26(22,23)19-8-9-25-13-4-7-16(15(18)10-13)24-11-17(20)21/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeySWWMTVKUUTZEMU-UHFFFAOYSA-N
XLogP2.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.67
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-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
CID 11744556
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
CID 151450795
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
2-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenoxy]-N,N-dimethylacetamide
CID 100814318
2-[2-fluoro-4-[(5-methyl-1-propan-2-ylpyrazol-3-yl)sulfamoyl]phenoxy]acetic acid
CID 136548415
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-phenylsulfanylethyl)acetamide
CID 24549475
N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
CID 175016364

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid (CID 10318745) is 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is Cc1ccc(S(=O)(=O)NCCSc2ccc(OCC(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is SWWMTVKUUTZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO5S2/c1-12-2-5-14(6-3-12)26(22,23)19-8-9-25-13-4-7-16(15(18)10-13)24-11-17(20)21/h2-7,10,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid?
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10318745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).