2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid

C17H16ClF2NO5S2 — CID 11744556

IUPAC2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
SMILESCC(Oc1c(F)cc(SCCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O
InChIInChI=1S/C17H16ClF2NO5S2/c1-10(17(22)23)26-16-14(19)8-12(9-15(16)20)27-7-6-21-28(24,25)13-4-2-11(18)3-5-13/h2-5,8-10,21H,6-7H2,1H3,(H,22,23)
InChIKeyCXIBSNHQNNJPNR-UHFFFAOYSA-N
MW451.90 g/mol
LogP3.54
Rot. Bonds9

About 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid

2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid (PubChem CID 11744556) has the molecular formula C17H16ClF2NO5S2 and a molecular weight of 451.90 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
PubChem CID11744556
Molecular FormulaC17H16ClF2NO5S2
Molecular Weight451.90 g/mol
Exact Mass451.01
IUPAC Name2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
SMILESCC(Oc1c(F)cc(SCCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O
InChIInChI=1S/C17H16ClF2NO5S2/c1-10(17(22)23)26-16-14(19)8-12(9-15(16)20)27-7-6-21-28(24,25)13-4-2-11(18)3-5-13/h2-5,8-10,21H,6-7H2,1H3,(H,22,23)
InChIKeyCXIBSNHQNNJPNR-UHFFFAOYSA-N
XLogP3.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.54
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-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700
N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
CID 175016364
[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
CID 151450795
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
CID 31765421
3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 25493668
3-[(3,4-difluorophenyl)sulfonylamino]-N-(2-phenylsulfanylethyl)propanamide
CID 24549470
6-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-sulfonamide
CID 28533546
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid (CID 11744556) is 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid is CC(Oc1c(F)cc(SCCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O.
What is the InChIKey of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid?
The InChIKey is CXIBSNHQNNJPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO5S2/c1-10(17(22)23)26-16-14(19)8-12(9-15(16)20)27-7-6-21-28(24,25)13-4-2-11(18)3-5-13/h2-5,8-10,21H,6-7H2,1H3,(H,22,23).
What are the key properties of 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid?
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid has a molecular weight of 451.90 g/mol, XLogP of 3.54, 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-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid is sourced from PubChem (CID 11744556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).