2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde

C13H13NO3S — CID 89416848

IUPAC2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)n2cccc2CC=O)cc1
InChIInChI=1S/C13H13NO3S/c1-11-4-6-13(7-5-11)18(16,17)14-9-2-3-12(14)8-10-15/h2-7,9-10H,8H2,1H3
InChIKeyOJUSAEPJQNUZDY-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.77
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde

2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde (PubChem CID 89416848) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
PubChem CID89416848
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)n2cccc2CC=O)cc1
InChIInChI=1S/C13H13NO3S/c1-11-4-6-13(7-5-11)18(16,17)14-9-2-3-12(14)8-10-15/h2-7,9-10H,8H2,1H3
InChIKeyOJUSAEPJQNUZDY-UHFFFAOYSA-N
XLogP1.77
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde 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

2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
1-(4-methylphenyl)sulfonyl-2-[(2-nitrophenyl)methyl]pyrrole
CID 135011374
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
CID 13167607
2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 13167603
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
1-(4-methoxyphenyl)-4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl]piperazine
CID 3829632
ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate
CID 11826277
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde (CID 89416848) is 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde is Cc1ccc(S(=O)(=O)n2cccc2CC=O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde?
The InChIKey is OJUSAEPJQNUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-11-4-6-13(7-5-11)18(16,17)14-9-2-3-12(14)8-10-15/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde?
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde has a molecular weight of 263.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde is sourced from PubChem (CID 89416848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).