7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid

C26H21BrN2O5S — CID 166756951

About 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid

7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid (PubChem CID 166756951) has the molecular formula C26H21BrN2O5S and a molecular weight of 553.43 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid
• PubChem CID: 166756951
• Molecular Formula: C26H21BrN2O5S
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.04
• IUPAC Name: 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid
• SMILES: Cc1ccc(C(Br)c2c(C(=O)O)[nH]c3c2CCc2cc(S(=O)(=O)c4ccccc4)c(=O)[nH]c2-3)cc1
• InChI: InChI=1S/C26H21BrN2O5S/c1-14-7-9-15(10-8-14)21(27)20-18-12-11-16-13-19(35(33,34)17-5-3-2-4-6-17)25(30)29-22(16)23(18)28-24(20)26(31)32/h2-10,13,21,28H,11-12H2,1H3,(H,29,30)(H,31,32)
• InChIKey: QZYOVLJIVSUAJU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 120.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid?

The IUPAC name of 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid (CID 166756951) is 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid.

What is the SMILES notation for 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid?

The canonical SMILES for 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid is Cc1ccc(C(Br)c2c(C(=O)O)[nH]c3c2CCc2cc(S(=O)(=O)c4ccccc4)c(=O)[nH]c2-3)cc1.

What is the InChIKey of 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid?

The InChIKey is QZYOVLJIVSUAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5S/c1-14-7-9-15(10-8-14)21(27)20-18-12-11-16-13-19(35(33,34)17-5-3-2-4-6-17)25(30)29-22(16)23(18)28-24(20)26(31)32/h2-10,13,21,28H,11-12H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid?

7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid has a molecular weight of 553.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-3-[bromo-(4-methylphenyl)methyl]-8-oxo-1,4,5,9-tetrahydropyrrolo[3,2-h]quinoline-2-carboxylic acid is sourced from PubChem (CID 166756951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).