8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid

C25H27FN2O4S — CID 14986701

IUPAC8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C25H27FN2O4S/c26-23-10-12-24(13-11-23)33(31,32)28-16-2-1-5-19(9-14-25(29)30)20-6-3-7-21(17-20)22-8-4-15-27-18-22/h3-4,6-8,10-13,15,17-19,28H,1-2,5,9,14,16H2,(H,29,30)
InChIKeyWJPSPEAZNAWSJJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.98
Rot. Bonds12

About 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid

8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid (PubChem CID 14986701) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid
PubChem CID14986701
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C25H27FN2O4S/c26-23-10-12-24(13-11-23)33(31,32)28-16-2-1-5-19(9-14-25(29)30)20-6-3-7-21(17-20)22-8-4-15-27-18-22/h3-4,6-8,10-13,15,17-19,28H,1-2,5,9,14,16H2,(H,29,30)
InChIKeyWJPSPEAZNAWSJJ-UHFFFAOYSA-N
XLogP4.98
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cgs 22652
CID 131717
Samixogrel
CID 6436053
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
8-(4-Chloro-benzenesulfonylamino)-2,2-dimethyl-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10050856
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-[6-(4-Chloro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-yl]-propionic acid
CID 19003197
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
CID 23673433
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid?
The IUPAC name of 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid (CID 14986701) is 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid?
The canonical SMILES for 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid is O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid?
The InChIKey is WJPSPEAZNAWSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c26-23-10-12-24(13-11-23)33(31,32)28-16-2-1-5-19(9-14-25(29)30)20-6-3-7-21(17-20)22-8-4-15-27-18-22/h3-4,6-8,10-13,15,17-19,28H,1-2,5,9,14,16H2,(H,29,30).
What are the key properties of 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid?
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoic acid is sourced from PubChem (CID 14986701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).