4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C25H26FNO4S — CID 68689101

IUPAC4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H26FNO4S/c1-2-3-18-27(32(30,31)24-11-7-5-9-22(24)26)23-10-6-4-8-20(23)15-12-19-13-16-21(17-14-19)25(28)29/h4-11,13-14,16-17H,2-3,12,15,18H2,1H3,(H,28,29)
InChIKeyLPNMGDNSQRLDNK-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.30
Rot. Bonds10

About 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68689101) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68689101
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H26FNO4S/c1-2-3-18-27(32(30,31)24-11-7-5-9-22(24)26)23-10-6-4-8-20(23)15-12-19-13-16-21(17-14-19)25(28)29/h4-11,13-14,16-17H,2-3,12,15,18H2,1H3,(H,28,29)
InChIKeyLPNMGDNSQRLDNK-UHFFFAOYSA-N
XLogP5.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68692458
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
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-[7-(2,4-difluorophenyl)sulfonylheptylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[heptyl-[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161447258
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
CID 87540542
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 118512519
2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
CID 100820120
2-[(2-fluorophenyl)sulfonyl-methylamino]benzoic acid
CID 16773334
1-(4-butylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337843

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68689101) is 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is LPNMGDNSQRLDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-2-3-18-27(32(30,31)24-11-7-5-9-22(24)26)23-10-6-4-8-20(23)15-12-19-13-16-21(17-14-19)25(28)29/h4-11,13-14,16-17H,2-3,12,15,18H2,1H3,(H,28,29).
What are the key properties of 4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 455.55 g/mol, XLogP of 5.30, 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-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68689101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).