6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid

C11H12Br2N2O4S — CID 123452368

IUPAC6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCCCC1S(=O)(=O)Nn1c(Br)ccc1Br
InChIInChI=1S/C11H12Br2N2O4S/c12-9-5-6-10(13)15(9)14-20(18,19)8-4-2-1-3-7(8)11(16)17/h3,5-6,8,14H,1-2,4H2,(H,16,17)
InChIKeyOCAWFRSFBXJIBS-UHFFFAOYSA-N
MW428.10 g/mol
LogP2.45
Rot. Bonds4

About 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid

6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid (PubChem CID 123452368) has the molecular formula C11H12Br2N2O4S and a molecular weight of 428.10 g/mol. Its IUPAC name is 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid
PubChem CID123452368
Molecular FormulaC11H12Br2N2O4S
Molecular Weight428.10 g/mol
Exact Mass425.89
IUPAC Name6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CCCCC1S(=O)(=O)Nn1c(Br)ccc1Br
InChIInChI=1S/C11H12Br2N2O4S/c12-9-5-6-10(13)15(9)14-20(18,19)8-4-2-1-3-7(8)11(16)17/h3,5-6,8,14H,1-2,4H2,(H,16,17)
InChIKeyOCAWFRSFBXJIBS-UHFFFAOYSA-N
XLogP2.45
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.10
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid (CID 123452368) is 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=CCCCC1S(=O)(=O)Nn1c(Br)ccc1Br.
What is the InChIKey of 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is OCAWFRSFBXJIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O4S/c12-9-5-6-10(13)15(9)14-20(18,19)8-4-2-1-3-7(8)11(16)17/h3,5-6,8,14H,1-2,4H2,(H,16,17).
What are the key properties of 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid?
6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 428.10 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dibromopyrrol-1-yl)sulfamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 123452368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).