1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C20H21NO6S — CID 11711856

IUPAC1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C20H21NO6S/c1-15(22)21-13-11-20(12-14-21,19(23)24)28(25,26)18-9-7-17(8-10-18)27-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyCYHIDUXELIFNCZ-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.72
Rot. Bonds5

About 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 11711856) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID11711856
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C20H21NO6S/c1-15(22)21-13-11-20(12-14-21,19(23)24)28(25,26)18-9-7-17(8-10-18)27-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyCYHIDUXELIFNCZ-UHFFFAOYSA-N
XLogP2.72
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
N-hydroxy-1-methyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 11589972
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 11048042
1-acetyl-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 169429684
1-cyclopropyl-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 46938619
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062
N-hydroxy-4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 11561492

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 11711856) is 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid is CC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is CYHIDUXELIFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-15(22)21-13-11-20(12-14-21,19(23)24)28(25,26)18-9-7-17(8-10-18)27-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,24).
What are the key properties of 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 11711856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).