4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde

C13H13NO3S — CID 102335687

IUPAC4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C)c(C=O)c2)cc1
InChIInChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-7-11(2)12(8-14)9-15/h3-9H,1-2H3
InChIKeyMHXNYPTYFGYYDB-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.15
Rot. Bonds3

About 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde

4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde (PubChem CID 102335687) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
PubChem CID102335687
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C)c(C=O)c2)cc1
InChIInChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-7-11(2)12(8-14)9-15/h3-9H,1-2H3
InChIKeyMHXNYPTYFGYYDB-UHFFFAOYSA-N
XLogP2.15
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
3-[(4-fluorophenyl)methyl]-4-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 175313692
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
CID 139974761
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde (CID 102335687) is 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C)c(C=O)c2)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
The InChIKey is MHXNYPTYFGYYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-7-11(2)12(8-14)9-15/h3-9H,1-2H3.
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde has a molecular weight of 263.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 102335687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).