4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

C42H35F3N2O12S2 — CID 158940968

IUPAC4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1.O=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17F2NO6S.C21H18FNO6S/c22-15-7-10-20(17(23)13-15)31(27,28)24-18-3-1-2-4-19(18)30-12-11-29-16-8-5-14(6-9-16)21(25)26;22-17-5-1-4-8-20(17)30(26,27)23-18-6-2-3-7-19(18)29-14-13-28-16-11-9-15(10-12-16)21(24)25/h1-10,13,24H,11-12H2,(H,25,26);1-12,23H,13-14H2,(H,24,25)
InChIKeyJKFXQTZIHPDTHS-UHFFFAOYSA-N
MW880.87 g/mol
LogP7.70
Rot. Bonds18

About 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid

4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (PubChem CID 158940968) has the molecular formula C42H35F3N2O12S2 and a molecular weight of 880.87 g/mol. Its IUPAC name is 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
PubChem CID158940968
Molecular FormulaC42H35F3N2O12S2
Molecular Weight880.87 g/mol
Exact Mass880.16
IUPAC Name4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1.O=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H17F2NO6S.C21H18FNO6S/c22-15-7-10-20(17(23)13-15)31(27,28)24-18-3-1-2-4-19(18)30-12-11-29-16-8-5-14(6-9-16)21(25)26;22-17-5-1-4-8-20(17)30(26,27)23-18-6-2-3-7-19(18)29-14-13-28-16-11-9-15(10-12-16)21(24)25/h1-10,13,24H,11-12H2,(H,25,26);1-12,23H,13-14H2,(H,24,25)
InChIKeyJKFXQTZIHPDTHS-UHFFFAOYSA-N
XLogP7.70
TPSA203.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.87
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid with MolForge

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Related Compounds

4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
4-[2-[2-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68690715
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692437
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
4-[2-[2-[(2-fluorobenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68692642
2,4-difluoro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3851198
3-[2-[2-[4-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 68690108
3-[3-[2-[(2,4-difluorophenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68691946
N-(2,4-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 3312178
3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid
CID 9238408
2,5-difluoro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 27301700
2-fluoro-N-[4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3773683

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid (CID 158940968) is 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccc(F)cc2F)cc1.O=C(O)c1ccc(OCCOc2ccccc2NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
The InChIKey is JKFXQTZIHPDTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO6S.C21H18FNO6S/c22-15-7-10-20(17(23)13-15)31(27,28)24-18-3-1-2-4-19(18)30-12-11-29-16-8-5-14(6-9-16)21(25)26;22-17-5-1-4-8-20(17)30(26,27)23-18-6-2-3-7-19(18)29-14-13-28-16-11-9-15(10-12-16)21(24)25/h1-10,13,24H,11-12H2,(H,25,26);1-12,23H,13-14H2,(H,24,25).
What are the key properties of 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid?
4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid has a molecular weight of 880.87 g/mol, XLogP of 7.70, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid is sourced from PubChem (CID 158940968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).