4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid

C22H27NO6S — CID 70081128

IUPAC4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(CC2(C(=O)O)CCNCC2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27NO6S/c1-28-17-5-3-16(4-6-17)20(15-22(21(24)25)11-13-23-14-12-22)30(26,27)19-9-7-18(29-2)8-10-19/h3-10,20,23H,11-15H2,1-2H3,(H,24,25)
InChIKeyLKFUJDCNRDAMAW-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.06
Rot. Bonds8

About 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid

4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid (PubChem CID 70081128) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid
PubChem CID70081128
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(CC2(C(=O)O)CCNCC2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27NO6S/c1-28-17-5-3-16(4-6-17)20(15-22(21(24)25)11-13-23-14-12-22)30(26,27)19-9-7-18(29-2)8-10-19/h3-10,20,23H,11-15H2,1-2H3,(H,24,25)
InChIKeyLKFUJDCNRDAMAW-UHFFFAOYSA-N
XLogP3.06
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid (CID 70081128) is 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid is COc1ccc(C(CC2(C(=O)O)CCNCC2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid?
The InChIKey is LKFUJDCNRDAMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-28-17-5-3-16(4-6-17)20(15-22(21(24)25)11-13-23-14-12-22)30(26,27)19-9-7-18(29-2)8-10-19/h3-10,20,23H,11-15H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid?
4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70081128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).