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

C19H20FNO4S — CID 68848287

IUPAC2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO4S/c20-17-7-9-18(10-8-17)26(24,25)21-11-1-2-16(13-21)15-5-3-14(4-6-15)12-19(22)23/h3-10,16H,1-2,11-13H2,(H,22,23)
InChIKeyMYJYEGZUHCNVNU-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.02
Rot. Bonds5

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

2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (PubChem CID 68848287) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
PubChem CID68848287
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H20FNO4S/c20-17-7-9-18(10-8-17)26(24,25)21-11-1-2-16(13-21)15-5-3-14(4-6-15)12-19(22)23/h3-10,16H,1-2,11-13H2,(H,22,23)
InChIKeyMYJYEGZUHCNVNU-UHFFFAOYSA-N
XLogP3.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid (CID 68848287) is 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
The InChIKey is MYJYEGZUHCNVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-17-7-9-18(10-8-17)26(24,25)21-11-1-2-16(13-21)15-5-3-14(4-6-15)12-19(22)23/h3-10,16H,1-2,11-13H2,(H,22,23).
What are the key properties of 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid?
2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 68848287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).