3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole

C15H15NO2S — CID 139226054

IUPAC3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
SMILESC=CC(=C)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO2S/c1-4-13(3)14-9-10-16(11-14)19(17,18)15-7-5-12(2)6-8-15/h4-11H,1,3H2,2H3
InChIKeyGMTBEUPXBSPHQE-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.23
Rot. Bonds4

About 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole

3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 139226054) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID139226054
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
SMILESC=CC(=C)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO2S/c1-4-13(3)14-9-10-16(11-14)19(17,18)15-7-5-12(2)6-8-15/h4-11H,1,3H2,2H3
InChIKeyGMTBEUPXBSPHQE-UHFFFAOYSA-N
XLogP3.23
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole 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

[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-thiophen-3-ylmethanone
CID 74888827
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
(E)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11558345
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propan-1-ol
CID 10378883
3-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 14168434
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
CID 10589806
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
CID 76539655
N-[2-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 120830377
1-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176545

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole (CID 139226054) is 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole is C=CC(=C)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is GMTBEUPXBSPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-4-13(3)14-9-10-16(11-14)19(17,18)15-7-5-12(2)6-8-15/h4-11H,1,3H2,2H3.
What are the key properties of 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole?
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 273.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 139226054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).