2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid

C22H25F2NO5S — CID 162550436

IUPAC2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid
SMILESCCCC(F)(F)c1ccc(OCC(=O)O)c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C22H25F2NO5S/c1-2-11-22(23,24)17-7-10-20(30-15-21(26)27)19(14-17)16-5-8-18(9-6-16)31(28,29)25-12-3-4-13-25/h5-10,14H,2-4,11-13,15H2,1H3,(H,26,27)
InChIKeyJGFJDRHCEQFTCB-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.49
Rot. Bonds9

About 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid

2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid (PubChem CID 162550436) has the molecular formula C22H25F2NO5S and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid
PubChem CID162550436
Molecular FormulaC22H25F2NO5S
Molecular Weight453.51 g/mol
Exact Mass453.14
IUPAC Name2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid
SMILESCCCC(F)(F)c1ccc(OCC(=O)O)c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C22H25F2NO5S/c1-2-11-22(23,24)17-7-10-20(30-15-21(26)27)19(14-17)16-5-8-18(9-6-16)31(28,29)25-12-3-4-13-25/h5-10,14H,2-4,11-13,15H2,1H3,(H,26,27)
InChIKeyJGFJDRHCEQFTCB-UHFFFAOYSA-N
XLogP4.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic 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

2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224682
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
2-[2-(4-ethylsulfonylphenyl)-4-methoxyphenoxy]acetic acid
CID 11393975
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
2-(2-phenylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 26252662
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 4800649

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid (CID 162550436) is 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid is CCCC(F)(F)c1ccc(OCC(=O)O)c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid?
The InChIKey is JGFJDRHCEQFTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO5S/c1-2-11-22(23,24)17-7-10-20(30-15-21(26)27)19(14-17)16-5-8-18(9-6-16)31(28,29)25-12-3-4-13-25/h5-10,14H,2-4,11-13,15H2,1H3,(H,26,27).
What are the key properties of 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid?
2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid has a molecular weight of 453.51 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluorobutyl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 162550436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).