3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C14H17NO4S — CID 76907317

IUPAC3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCC1CCCN1S(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-11-4-3-9-15(11)20(18,19)13-6-2-5-12(10-13)7-8-14(16)17/h2,5-8,10-11H,3-4,9H2,1H3,(H,16,17)
InChIKeyJNJUDBYORCSLMH-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.96
Rot. Bonds4

About 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 76907317) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID76907317
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCC1CCCN1S(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-11-4-3-9-15(11)20(18,19)13-6-2-5-12(10-13)7-8-14(16)17/h2,5-8,10-11H,3-4,9H2,1H3,(H,16,17)
InChIKeyJNJUDBYORCSLMH-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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

2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 60973434
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248
1-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]ethanol
CID 54882754
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
(2R)-1-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119371631
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
1-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]ethanamine
CID 54882423
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
CID 40809123
N'-methyl-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N'-phenylbenzohydrazide
CID 9479993

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 76907317) is 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is CC1CCCN1S(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is JNJUDBYORCSLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11-4-3-9-15(11)20(18,19)13-6-2-5-12(10-13)7-8-14(16)17/h2,5-8,10-11H,3-4,9H2,1H3,(H,16,17).
What are the key properties of 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76907317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).