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

C14H17NO4S — CID 885509

IUPAC1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C14H17NO4S/c16-14(17)13-6-9-15(10-7-13)20(18,19)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,16,17)/b11-8+
InChIKeyLAFAILDKFOBJFF-DHZHZOJOSA-N
MW295.36 g/mol
LogP1.78
Rot. Bonds4

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

1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 885509) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID885509
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C14H17NO4S/c16-14(17)13-6-9-15(10-7-13)20(18,19)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,16,17)/b11-8+
InChIKeyLAFAILDKFOBJFF-DHZHZOJOSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid (CID 885509) is 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is LAFAILDKFOBJFF-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)13-6-9-15(10-7-13)20(18,19)11-8-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,16,17)/b11-8+.
What are the key properties of 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid?
1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 885509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).