1-(benzenesulfonyl)-3-bromo-4-methylpyrrole

C11H10BrNO2S — CID 122370030

IUPAC1-(benzenesulfonyl)-3-bromo-4-methylpyrrole
SMILESCc1cn(S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C11H10BrNO2S/c1-9-7-13(8-11(9)12)16(14,15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyDQITULHIIRYUQA-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.80
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole

1-(benzenesulfonyl)-3-bromo-4-methylpyrrole (PubChem CID 122370030) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-4-methylpyrrole
PubChem CID122370030
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name1-(benzenesulfonyl)-3-bromo-4-methylpyrrole
SMILESCc1cn(S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C11H10BrNO2S/c1-9-7-13(8-11(9)12)16(14,15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyDQITULHIIRYUQA-UHFFFAOYSA-N
XLogP2.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole (CID 122370030) is 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole is Cc1cn(S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole?
The InChIKey is DQITULHIIRYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-9-7-13(8-11(9)12)16(14,15)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole?
1-(benzenesulfonyl)-3-bromo-4-methylpyrrole has a molecular weight of 300.18 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-4-methylpyrrole is sourced from PubChem (CID 122370030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).