4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid

C26H28BrNO6S — CID 122678539

About 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid

4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122678539) has the molecular formula C26H28BrNO6S and a molecular weight of 562.48 g/mol. Its IUPAC name is 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 122678539
• Molecular Formula: C26H28BrNO6S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.08
• IUPAC Name: 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2COc2cc(Br)ccc23)cc1
• InChI: InChI=1S/C26H28BrNO6S/c1-16-2-9-20(10-3-16)35(32,33)26-12-13-28(24(29)17-4-6-18(7-5-17)25(30)31)23(26)15-34-22-14-19(27)8-11-21(22)26/h2-3,8-11,14,17-18,23H,4-7,12-13,15H2,1H3,(H,30,31)
• InChIKey: AFINFWAWCZYKJF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122678539) is 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2COc2cc(Br)ccc23)cc1.

What is the InChIKey of 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is AFINFWAWCZYKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO6S/c1-16-2-9-20(10-3-16)35(32,33)26-12-13-28(24(29)17-4-6-18(7-5-17)25(30)31)23(26)15-34-22-14-19(27)8-11-21(22)26/h2-3,8-11,14,17-18,23H,4-7,12-13,15H2,1H3,(H,30,31).

What are the key properties of 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid?

4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 562.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).