1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole

C15H14BrNO2S — CID 121291836

IUPAC1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole
SMILESC=C/C(Br)=C\c1c(C)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14BrNO2S/c1-3-13(16)11-15-12(2)9-10-17(15)20(18,19)14-7-5-4-6-8-14/h3-11H,1H2,2H3/b13-11+
InChIKeyHCZNMMMXUDBIPI-ACCUITESSA-N
MW352.25 g/mol
LogP3.96
Rot. Bonds4

About 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole

1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole (PubChem CID 121291836) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole
PubChem CID121291836
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole
SMILESC=C/C(Br)=C\c1c(C)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14BrNO2S/c1-3-13(16)11-15-12(2)9-10-17(15)20(18,19)14-7-5-4-6-8-14/h3-11H,1H2,2H3/b13-11+
InChIKeyHCZNMMMXUDBIPI-ACCUITESSA-N
XLogP3.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
CID 123539756
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrole
CID 102326547
1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde
CID 23510477
1-(benzenesulfonyl)-3-bromo-4-methylpyrrole
CID 122370030
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
3-(benzenesulfonyl)imidazol-4-ol
CID 57236150
3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-en-1-amine
CID 75081008
1-(benzenesulfonyl)-2-ethenyl-3-methylindole
CID 53243035
methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid
CID 160518655

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole?
The IUPAC name of 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole (CID 121291836) is 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole is C=C/C(Br)=C\c1c(C)ccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole?
The InChIKey is HCZNMMMXUDBIPI-ACCUITESSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-3-13(16)11-15-12(2)9-10-17(15)20(18,19)14-7-5-4-6-8-14/h3-11H,1H2,2H3/b13-11+.
What are the key properties of 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole?
1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole has a molecular weight of 352.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(1E)-2-bromobuta-1,3-dienyl]-3-methylpyrrole is sourced from PubChem (CID 121291836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).