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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Related Compounds

4-(3,4-dichlorophenyl)-1-[4-[4-[4-(3,4-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenoxy]phenyl]sulfonylpiperidin-4-ol
CID 59651084
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
4-(4-chlorophenyl)-1-(4-propylphenyl)sulfonylpiperidin-4-ol
CID 6733445
1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxylic acid
CID 23149910
propan-2-yl 2-[3-[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]phenoxy]-2-methylpropanoate
CID 22399322
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 4991432
CID 131878857
CID 131878857
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
1-(4-fluoro-3-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-ol
CID 167803282
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol
CID 110154938

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).