methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

C13H11BrClNO4S — CID 155367747

IUPACmethyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(Br)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H11BrClNO4S/c1-8-3-5-9(6-4-8)21(18,19)16-7-10(14)11(15)12(16)13(17)20-2/h3-7H,1-2H3
InChIKeyGJYUNEZUMPZOET-UHFFFAOYSA-N
MW392.66 g/mol
LogP3.24
Rot. Bonds3

About methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate

methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (PubChem CID 155367747) has the molecular formula C13H11BrClNO4S and a molecular weight of 392.66 g/mol. Its IUPAC name is methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
PubChem CID155367747
Molecular FormulaC13H11BrClNO4S
Molecular Weight392.66 g/mol
Exact Mass390.93
IUPAC Namemethyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(Br)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H11BrClNO4S/c1-8-3-5-9(6-4-8)21(18,19)16-7-10(14)11(15)12(16)13(17)20-2/h3-7H,1-2H3
InChIKeyGJYUNEZUMPZOET-UHFFFAOYSA-N
XLogP3.24
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.66
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate 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

methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
CID 140732916
CID 140732916
methyl 2-(4-methylphenyl)sulfonylpyrazole-3-carboxylate
CID 15932793
2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate
CID 162025946
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
3-bromo-2-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175998187
methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate
CID 23537687
methyl 1-(4-chlorophenyl)sulfonylpyrrole-2-carboxylate
CID 2741384
methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid
CID 160518655
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
4-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 68743668

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate (CID 155367747) is methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is COC(=O)c1c(Cl)c(Br)cn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
The InChIKey is GJYUNEZUMPZOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO4S/c1-8-3-5-9(6-4-8)21(18,19)16-7-10(14)11(15)12(16)13(17)20-2/h3-7H,1-2H3.
What are the key properties of methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate?
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate has a molecular weight of 392.66 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 155367747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).