2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid

C21H24ClNO6S — CID 10694998

IUPAC2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1)C(=O)O
InChIInChI=1S/C21H24ClNO6S/c1-20(2,19(24)25)29-17-5-3-4-15(14-17)21(26)10-12-23(13-11-21)30(27,28)18-8-6-16(22)7-9-18/h3-9,14,26H,10-13H2,1-2H3,(H,24,25)
InChIKeyBNCDIZBIBATHPQ-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.25
Rot. Bonds6

About 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid

2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 10694998) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
PubChem CID10694998
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1)C(=O)O
InChIInChI=1S/C21H24ClNO6S/c1-20(2,19(24)25)29-17-5-3-4-15(14-17)21(26)10-12-23(13-11-21)30(27,28)18-8-6-16(22)7-9-18/h3-9,14,26H,10-13H2,1-2H3,(H,24,25)
InChIKeyBNCDIZBIBATHPQ-UHFFFAOYSA-N
XLogP3.25
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid (CID 10694998) is 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1)C(=O)O.
What is the InChIKey of 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is BNCDIZBIBATHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-20(2,19(24)25)29-17-5-3-4-15(14-17)21(26)10-12-23(13-11-21)30(27,28)18-8-6-16(22)7-9-18/h3-9,14,26H,10-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 453.94 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chlorophenyl)sulfonyl-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10694998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).