4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C25H25F2NO4S — CID 68688710

IUPAC4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C25H25F2NO4S/c1-2-3-17-28(33(31,32)24-21(26)8-6-9-22(24)27)23-10-5-4-7-19(23)14-11-18-12-15-20(16-13-18)25(29)30/h4-10,12-13,15-16H,2-3,11,14,17H2,1H3,(H,29,30)
InChIKeyMQICUTWVPPAPLA-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.44
Rot. Bonds10

About 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688710) has the molecular formula C25H25F2NO4S and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688710
Molecular FormulaC25H25F2NO4S
Molecular Weight473.54 g/mol
Exact Mass473.15
IUPAC Name4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C25H25F2NO4S/c1-2-3-17-28(33(31,32)24-21(26)8-6-9-22(24)27)23-10-5-4-7-19(23)14-11-18-12-15-20(16-13-18)25(29)30/h4-10,12-13,15-16H,2-3,11,14,17H2,1H3,(H,29,30)
InChIKeyMQICUTWVPPAPLA-UHFFFAOYSA-N
XLogP5.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2-[butyl-(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

4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68692458
4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
CID 158693022
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
CID 87540542
4-[2-[2-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161447258
N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 118512519
1-(4-butylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337843
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid
CID 175305554

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688710) is 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is MQICUTWVPPAPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4S/c1-2-3-17-28(33(31,32)24-21(26)8-6-9-22(24)27)23-10-5-4-7-19(23)14-11-18-12-15-20(16-13-18)25(29)30/h4-10,12-13,15-16H,2-3,11,14,17H2,1H3,(H,29,30).
What are the key properties of 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 473.54 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).