(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid

C16H21NO4S — CID 177413041

IUPAC(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid
SMILESC/C(C(=O)O)=C1\CN(S(=O)(=O)c2ccc(C)cc2)C(C)C1C
InChIInChI=1S/C16H21NO4S/c1-10-5-7-14(8-6-10)22(20,21)17-9-15(11(2)13(17)4)12(3)16(18)19/h5-8,11,13H,9H2,1-4H3,(H,18,19)/b15-12-
InChIKeyOQBPZLJBJHUFTK-QINSGFPZSA-N
MW323.41 g/mol
LogP2.43
Rot. Bonds3

About (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid

(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid (PubChem CID 177413041) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid
PubChem CID177413041
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid
SMILESC/C(C(=O)O)=C1\CN(S(=O)(=O)c2ccc(C)cc2)C(C)C1C
InChIInChI=1S/C16H21NO4S/c1-10-5-7-14(8-6-10)22(20,21)17-9-15(11(2)13(17)4)12(3)16(18)19/h5-8,11,13H,9H2,1-4H3,(H,18,19)/b15-12-
InChIKeyOQBPZLJBJHUFTK-QINSGFPZSA-N
XLogP2.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 101110390
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid?
The IUPAC name of (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid (CID 177413041) is (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid?
The canonical SMILES for (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid is C/C(C(=O)O)=C1\CN(S(=O)(=O)c2ccc(C)cc2)C(C)C1C.
What is the InChIKey of (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid?
The InChIKey is OQBPZLJBJHUFTK-QINSGFPZSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-5-7-14(8-6-10)22(20,21)17-9-15(11(2)13(17)4)12(3)16(18)19/h5-8,11,13H,9H2,1-4H3,(H,18,19)/b15-12-.
What are the key properties of (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid?
(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid is sourced from PubChem (CID 177413041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).