1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid

C25H24ClNO5S — CID 11733621

IUPAC1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H24ClNO5S/c26-20-6-8-21(9-7-20)32-22-10-12-23(13-11-22)33(30,31)25(24(28)29)14-16-27(17-15-25)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,28,29)
InChIKeyAVSQSJYNWVNYCA-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.03
Rot. Bonds7

About 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid

1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 11733621) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID11733621
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Name1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H24ClNO5S/c26-20-6-8-21(9-7-20)32-22-10-12-23(13-11-22)33(30,31)25(24(28)29)14-16-27(17-15-25)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,28,29)
InChIKeyAVSQSJYNWVNYCA-UHFFFAOYSA-N
XLogP5.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 11733621) is 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is AVSQSJYNWVNYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c26-20-6-8-21(9-7-20)32-22-10-12-23(13-11-22)33(30,31)25(24(28)29)14-16-27(17-15-25)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H,28,29).
What are the key properties of 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid?
1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 485.99 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11733621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).