1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid

C14H17NO5S — CID 3760804

IUPAC1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(19,20)15-9-3-2-4-13(15)14(17)18/h5-8,13H,2-4,9H2,1H3,(H,17,18)
InChIKeyQUWIEIFFNAJQRK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.52
Rot. Bonds4

About 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid

1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 3760804) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID3760804
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(19,20)15-9-3-2-4-13(15)14(17)18/h5-8,13H,2-4,9H2,1H3,(H,17,18)
InChIKeyQUWIEIFFNAJQRK-UHFFFAOYSA-N
XLogP1.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
1-(Mesitylsulfonyl)piperidine-2-carboxylic acid
CID 2770161
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
4-(Cyclohexyl(methyl)sulfamoyl)benzoic acid
CID 646719
4-(Piperidine-1-sulfonyl)benzoic acid
CID 746555
2-[4-(Piperidine-1-sulfonyl)phenyl]acetic acid
CID 2389227
4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770972
4-{[Cyclohexyl(ethyl)amino]sulfonyl}benzoic acid
CID 891394
1-(4-Acetyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 1168144
2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 4869828
1-(4-Pyrrolidin-1-ylsulfonylbenzoyl)piperidine-2-carboxylic acid
CID 16315691

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 3760804) is 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid is CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is QUWIEIFFNAJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(16)11-5-7-12(8-6-11)21(19,20)15-9-3-2-4-13(15)14(17)18/h5-8,13H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid?
1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 3760804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).