1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid

C15H19NO4S — CID 2560409

IUPAC1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO4S/c1-12-2-4-13(5-3-12)8-11-21(19,20)16-9-6-14(7-10-16)15(17)18/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,17,18)/b11-8+
InChIKeyHCMXATFRTFVUEC-DHZHZOJOSA-N
MW309.39 g/mol
LogP2.09
Rot. Bonds4

About 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid

1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 2560409) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID2560409
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO4S/c1-12-2-4-13(5-3-12)8-11-21(19,20)16-9-6-14(7-10-16)15(17)18/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,17,18)/b11-8+
InChIKeyHCMXATFRTFVUEC-DHZHZOJOSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid (CID 2560409) is 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid is Cc1ccc(/C=C/S(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is HCMXATFRTFVUEC-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12-2-4-13(5-3-12)8-11-21(19,20)16-9-6-14(7-10-16)15(17)18/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,17,18)/b11-8+.
What are the key properties of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid?
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2560409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).