2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid

C19H19ClFNO4S — CID 24863089

IUPAC2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)cc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H19ClFNO4S/c20-16-9-13(10-19(23)24)8-15(11-16)14-2-1-7-22(12-14)27(25,26)18-5-3-17(21)4-6-18/h3-6,8-9,11,14H,1-2,7,10,12H2,(H,23,24)
InChIKeyICZYNMONPJHLAI-UHFFFAOYSA-N
MW411.88 g/mol
LogP3.67
Rot. Bonds5

About 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid

2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (PubChem CID 24863089) has the molecular formula C19H19ClFNO4S and a molecular weight of 411.88 g/mol. Its IUPAC name is 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
PubChem CID24863089
Molecular FormulaC19H19ClFNO4S
Molecular Weight411.88 g/mol
Exact Mass411.07
IUPAC Name2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)cc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H19ClFNO4S/c20-16-9-13(10-19(23)24)8-15(11-16)14-2-1-7-22(12-14)27(25,26)18-5-3-17(21)4-6-18/h3-6,8-9,11,14H,1-2,7,10,12H2,(H,23,24)
InChIKeyICZYNMONPJHLAI-UHFFFAOYSA-N
XLogP3.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (CID 24863089) is 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is O=C(O)Cc1cc(Cl)cc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The InChIKey is ICZYNMONPJHLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4S/c20-16-9-13(10-19(23)24)8-15(11-16)14-2-1-7-22(12-14)27(25,26)18-5-3-17(21)4-6-18/h3-6,8-9,11,14H,1-2,7,10,12H2,(H,23,24).
What are the key properties of 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid has a molecular weight of 411.88 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 24863089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).