4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole

C14H14BrNO3S — CID 162532432

IUPAC4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOC=Cc1cc(Br)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H14BrNO3S/c1-11-3-5-14(6-4-11)20(17,18)16-10-12(15)9-13(16)7-8-19-2/h3-10H,1-2H3
InChIKeyLNJDDVBIRAYOIZ-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.41
Rot. Bonds4

About 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole

4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 162532432) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID162532432
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCOC=Cc1cc(Br)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H14BrNO3S/c1-11-3-5-14(6-4-11)20(17,18)16-10-12(15)9-13(16)7-8-19-2/h3-10H,1-2H3
InChIKeyLNJDDVBIRAYOIZ-UHFFFAOYSA-N
XLogP3.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175998187
N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 166514432
3-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 14168434
4-chloro-5-[(Z)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 175140553
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239
4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde
CID 160748131
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 175864006
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl] 4-methylbenzenesulfonate
CID 59699753
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrole
CID 102326547
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole (CID 162532432) is 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole is COC=Cc1cc(Br)cn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is LNJDDVBIRAYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-11-3-5-14(6-4-11)20(17,18)16-10-12(15)9-13(16)7-8-19-2/h3-10H,1-2H3.
What are the key properties of 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole?
4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 356.24 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 162532432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).