3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C21H17F2NO4S — CID 68689417

IUPAC3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C21H17F2NO4S/c22-18-8-3-9-19(23)20(18)29(27,28)24-17-7-2-5-15(13-17)11-10-14-4-1-6-16(12-14)21(25)26/h1-9,12-13,24H,10-11H2,(H,25,26)
InChIKeyIXQMSXLYLFLBCB-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.25
Rot. Bonds7

About 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68689417) has the molecular formula C21H17F2NO4S and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68689417
Molecular FormulaC21H17F2NO4S
Molecular Weight417.43 g/mol
Exact Mass417.08
IUPAC Name3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C21H17F2NO4S/c22-18-8-3-9-19(23)20(18)29(27,28)24-17-7-2-5-15(13-17)11-10-14-4-1-6-16(12-14)21(25)26/h1-9,12-13,24H,10-11H2,(H,25,26)
InChIKeyIXQMSXLYLFLBCB-UHFFFAOYSA-N
XLogP4.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
N-(3-acetylphenyl)-2,6-difluorobenzenesulfonamide
CID 3836983
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158528595
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688304
4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791
4-[(2,6-difluorophenyl)sulfonylamino]benzamide
CID 4880807
3-[(2,4,6-trichlorophenyl)sulfonylamino]benzoic acid
CID 75414770
2,6-difluoro-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 35540385
3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224473
2,6-difluoro-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]benzenesulfonamide
CID 47063050

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68689417) is 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1cccc(CCc2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c1.
What is the InChIKey of 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is IXQMSXLYLFLBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4S/c22-18-8-3-9-19(23)20(18)29(27,28)24-17-7-2-5-15(13-17)11-10-14-4-1-6-16(12-14)21(25)26/h1-9,12-13,24H,10-11H2,(H,25,26).
What are the key properties of 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 417.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68689417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).