3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C23H23FN2O4S — CID 10789321

IUPAC3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(F)cc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23FN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)
InChIKeyKLQPDNUPUFPWKN-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.35
Rot. Bonds10

About 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10789321) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10789321
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(F)cc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C23H23FN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)
InChIKeyKLQPDNUPUFPWKN-UHFFFAOYSA-N
XLogP3.35
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
3-[3-[2-(1,3-dihydroisoindol-2-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711397
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
CID 19874790
1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 90011717
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363
2-[(4-fluorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 112993090
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10576417
4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
ethyl 3-[3-[2-(chlorosulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoate
CID 10669297
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10789321) is 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(F)cc2)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is KLQPDNUPUFPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28).
What are the key properties of 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 442.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10789321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).