4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid

C16H21NO4S — CID 174734464

IUPAC4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)C1(C(=O)O)CCNCC1
InChIInChI=1S/C16H21NO4S/c1-3-14(13-6-4-12(2)5-7-13)22(20,21)16(15(18)19)8-10-17-11-9-16/h3-7,14,17H,1,8-11H2,2H3,(H,18,19)
InChIKeyHIROMIYTEIFQGT-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.84
Rot. Bonds5

About 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid

4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 174734464) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
PubChem CID174734464
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)C1(C(=O)O)CCNCC1
InChIInChI=1S/C16H21NO4S/c1-3-14(13-6-4-12(2)5-7-13)22(20,21)16(15(18)19)8-10-17-11-9-16/h3-7,14,17H,1,8-11H2,2H3,(H,18,19)
InChIKeyHIROMIYTEIFQGT-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
CID 174646272
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387
1-[1-(4-methylphenyl)prop-2-enylsulfonyl]pyrrole
CID 174447347
4-fluoro-4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidine
CID 174520336
1-(4-methylphenyl)prop-2-en-1-ol
CID 10931590
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
1-[4-(4-methylphenyl)piperidin-4-yl]ethanone
CID 82285208
prop-2-enoic acid;1,4-xylene
CID 67822281
N-[(1R)-1-(4-methylphenyl)ethyl]-4-propylpiperidine-4-carboxamide
CID 81348727
N-[(1R)-1-(4-methylphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 81355599
(4-methylphenyl)-(4-phenylpiperidin-4-yl)methanone
CID 116561849
[butyl-[1-(4-methylphenyl)prop-2-enylsulfonyl]amino] butanoate
CID 174396829

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid (CID 174734464) is 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid is C=CC(c1ccc(C)cc1)S(=O)(=O)C1(C(=O)O)CCNCC1.
What is the InChIKey of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is HIROMIYTEIFQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-14(13-6-4-12(2)5-7-13)22(20,21)16(15(18)19)8-10-17-11-9-16/h3-7,14,17H,1,8-11H2,2H3,(H,18,19).
What are the key properties of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174734464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).