4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid

C20H22ClNO5S — CID 11015396

IUPAC4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H22ClNO5S/c1-2-22-13-11-20(12-14-22,19(23)24)28(25,26)18-9-7-17(8-10-18)27-16-5-3-15(21)4-6-16/h3-10H,2,11-14H2,1H3,(H,23,24)
InChIKeyYQJKECADJKTGJJ-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.85
Rot. Bonds6

About 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid

4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid (PubChem CID 11015396) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
PubChem CID11015396
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
SMILESCCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H22ClNO5S/c1-2-22-13-11-20(12-14-22,19(23)24)28(25,26)18-9-7-17(8-10-18)27-16-5-3-15(21)4-6-16/h3-10H,2,11-14H2,1H3,(H,23,24)
InChIKeyYQJKECADJKTGJJ-UHFFFAOYSA-N
XLogP3.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
CID 162254369
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
methyl 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidine-4-carboxylate
CID 59081069
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine
CID 152771033
ethyl 4-[4-(4-propan-2-ylphenoxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 46939656
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid (CID 11015396) is 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid is CCN1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid?
The InChIKey is YQJKECADJKTGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-2-22-13-11-20(12-14-22,19(23)24)28(25,26)18-9-7-17(8-10-18)27-16-5-3-15(21)4-6-16/h3-10H,2,11-14H2,1H3,(H,23,24).
What are the key properties of 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid?
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid has a molecular weight of 423.92 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11015396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).