(E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid

C15H19NO4S — CID 947653

IUPAC(E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H19NO4S/c1-12-5-6-13(7-8-15(17)18)11-14(12)21(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyWMQNTQNSCWGMSV-BQYQJAHWSA-N
MW309.39 g/mol
LogP2.27
Rot. Bonds4

About (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 947653) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID947653
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H19NO4S/c1-12-5-6-13(7-8-15(17)18)11-14(12)21(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyWMQNTQNSCWGMSV-BQYQJAHWSA-N
XLogP2.27
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 ≤ 52.27
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-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
(E)-3-(3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 5351087
(E)-3-(3-((4-benzylpiperidin-1-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 1543495
3-[4-(Azepane-1-sulfonyl)phenyl]prop-2-enoic acid
CID 1539705
3-(3-{[Bis(2-hydroxyethyl)amino]sulfonyl}-4-methylphenyl)acrylic acid
CID 799105
(E)-3-{3-[(2-Hydroxy-ethyl)-methyl-sulfamoyl]-4-methyl-phenyl}-acrylic acid
CID 931594
(E)-3-(4-methyl-3-(pyrrolidin-1-ylsulfonyl)phenyl)acrylic acid
CID 885435
(E)-1-((5-(2-carboxyvinyl)-2-methylphenyl)sulfonyl)piperidine-4-carboxylic acid
CID 1347530
(E)-1-((4-(2-carboxyvinyl)phenyl)sulfonyl)piperidine-4-carboxylic acid
CID 737339
(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid
CID 134918915
(2E)-2-[4-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-ylidene]acetic acid
CID 178341896

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 947653) is (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is WMQNTQNSCWGMSV-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12-5-6-13(7-8-15(17)18)11-14(12)21(19,20)16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 947653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).