(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C15H19NO4S — CID 737346

IUPAC(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C15H19NO4S/c1-12-8-10-16(11-9-12)21(19,20)14-5-2-13(3-6-14)4-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18)/b7-4+
InChIKeyWZEXWIYKHTXCPO-QPJJXVBHSA-N
MW309.39 g/mol
LogP2.20
Rot. Bonds4

About (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid

(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 737346) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID737346
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C15H19NO4S/c1-12-8-10-16(11-9-12)21(19,20)14-5-2-13(3-6-14)4-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18)/b7-4+
InChIKeyWZEXWIYKHTXCPO-QPJJXVBHSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
(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
4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770972
(E)-3-(3-((4-benzylpiperidin-1-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 1543495
(2E)-3-(4-{[bis(2-hydroxyethyl)amino]sulfonyl}phenyl)prop-2-enoic acid
CID 776657
3-[4-(Azepane-1-sulfonyl)phenyl]prop-2-enoic acid
CID 1539705
(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 2457247
Methyl 1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 683287
1-[4-(Propan-2-yl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2492397

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 737346) is (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid is CC1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is WZEXWIYKHTXCPO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12-8-10-16(11-9-12)21(19,20)14-5-2-13(3-6-14)4-7-15(17)18/h2-7,12H,8-11H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 737346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).