1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid

C16H19NO6S — CID 1347530

IUPAC1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19NO6S/c1-11-2-3-12(4-5-15(18)19)10-14(11)24(22,23)17-8-6-13(7-9-17)16(20)21/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H,20,21)/b5-4+
InChIKeyRHAVMTZEXTUZCH-SNAWJCMRSA-N
MW353.40 g/mol
LogP1.58
Rot. Bonds5

About 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid

1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 1347530) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID1347530
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19NO6S/c1-11-2-3-12(4-5-15(18)19)10-14(11)24(22,23)17-8-6-13(7-9-17)16(20)21/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H,20,21)/b5-4+
InChIKeyRHAVMTZEXTUZCH-SNAWJCMRSA-N
XLogP1.58
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
(E)-3-[4-Methyl-3-(piperidine-1-sulfonyl)-phenyl]-acrylic acid
CID 947653
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
(E)-3-(3-((4-benzylpiperidin-1-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 1543495
1-(3-Acetylbenzenesulfonyl)piperidine-4-carboxylic acid
CID 2512509
1-[(3-Carboxy-6-methylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 973068
1-((3-(Trifluoromethyl)phenyl)sulfonyl)piperidine-4-carboxylic acid
CID 3429447
3-(3-{[(3-Carboxypropyl)amino]sulfonyl}-4-methylphenyl)acrylic acid
CID 1955908
1-(2,4-Dimethylbenzenesulfonyl)piperidine-4-carboxylic acid
CID 2125347
1-[2-(Trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2487327
1-(2,3,5,6-Tetramethylbenzenesulfonyl)piperidine-4-carboxylic acid
CID 2404270

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid (CID 1347530) is 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is RHAVMTZEXTUZCH-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-11-2-3-12(4-5-15(18)19)10-14(11)24(22,23)17-8-6-13(7-9-17)16(20)21/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H,20,21)/b5-4+.
What are the key properties of 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid?
1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 1347530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).