1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

C20H21NO5S — CID 2564287

IUPAC1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C20H21NO5S/c1-15(22)16-6-5-9-18(14-16)27(25,26)21-12-10-20(11-13-21,19(23)24)17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyGUQGKJJEYLYWQG-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.70
Rot. Bonds5

About 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 2564287) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID2564287
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
InChIInChI=1S/C20H21NO5S/c1-15(22)16-6-5-9-18(14-16)27(25,26)21-12-10-20(11-13-21,19(23)24)17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyGUQGKJJEYLYWQG-UHFFFAOYSA-N
XLogP2.70
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid (CID 2564287) is 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is GUQGKJJEYLYWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-15(22)16-6-5-9-18(14-16)27(25,26)21-12-10-20(11-13-21,19(23)24)17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,23,24).
What are the key properties of 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid?
1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2564287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).