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

C25H27FN2O4S — CID 19874797

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

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

8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid (PubChem CID 19874797) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid
PubChem CID19874797
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C25H27FN2O4S/c26-23-11-13-24(14-12-23)33(31,32)28-17-2-1-4-19(10-15-25(29)30)20-6-8-21(9-7-20)22-5-3-16-27-18-22/h3,5-9,11-14,16,18-19,28H,1-2,4,10,15,17H2,(H,29,30)
InChIKeyORXBTUQYCWGTEW-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

methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
CID 19874790
8-[(4-fluorophenyl)sulfonylamino]-4-(3-imidazol-1-ylpropyl)octanoic acid
CID 19874702
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
3-[(4-pyridin-4-ylphenyl)sulfonylamino]propanoic acid
CID 110454171
6-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid
CID 15713286
8-(naphthalen-2-ylsulfonylamino)-5-(2-pyridin-3-ylethyl)octanoic acid
CID 54475014
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid?
The IUPAC name of 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid (CID 19874797) is 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid?
The canonical SMILES for 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid is O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid?
The InChIKey is ORXBTUQYCWGTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c26-23-11-13-24(14-12-23)33(31,32)28-17-2-1-4-19(10-15-25(29)30)20-6-8-21(9-7-20)22-5-3-16-27-18-22/h3,5-9,11-14,16,18-19,28H,1-2,4,10,15,17H2,(H,29,30).
What are the key properties of 8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid?
8-[(4-fluorophenyl)sulfonylamino]-4-(4-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-(4-pyridin-3-ylphenyl)octanoic acid is sourced from PubChem (CID 19874797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).