1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole

C11H12BrNO2S — CID 166178395

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCc1cc(S(=O)(=O)N2CC=CC2)ccc1Br
InChIInChI=1S/C11H12BrNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)13-6-2-3-7-13/h2-5,8H,6-7H2,1H3
InChIKeyVWKXWLDIYSCVEB-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.32
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole

1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 166178395) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID166178395
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCc1cc(S(=O)(=O)N2CC=CC2)ccc1Br
InChIInChI=1S/C11H12BrNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)13-6-2-3-7-13/h2-5,8H,6-7H2,1H3
InChIKeyVWKXWLDIYSCVEB-UHFFFAOYSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
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1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
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4-bromo-3-methylbenzenesulfonyl bromide
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ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 166178395) is 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole is Cc1cc(S(=O)(=O)N2CC=CC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is VWKXWLDIYSCVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)13-6-2-3-7-13/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole?
1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 302.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 166178395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).