N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide

C32H32N6O7S — CID 3627976

About N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide

N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide (PubChem CID 3627976) has the molecular formula C32H32N6O7S and a molecular weight of 644.71 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
• PubChem CID: 3627976
• Molecular Formula: C32H32N6O7S
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.21
• IUPAC Name: N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
• SMILES: CCCCCC(CC)n1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
• InChI: InChI=1S/C32H32N6O7S/c1-4-6-7-10-22(5-2)36-30-28(33-26-11-8-9-12-27(26)34-30)29(46(44,45)25-15-13-20(3)14-16-25)31(36)35-32(39)21-17-23(37(40)41)19-24(18-21)38(42)43/h8-9,11-19,22H,4-7,10H2,1-3H3,(H,35,39)
• InChIKey: SAOYLUCQYYLFBQ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 180.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?

The IUPAC name of N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide (CID 3627976) is N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide.

What is the SMILES notation for N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?

The canonical SMILES for N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide is CCCCCC(CC)n1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21.

What is the InChIKey of N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?

The InChIKey is SAOYLUCQYYLFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O7S/c1-4-6-7-10-22(5-2)36-30-28(33-26-11-8-9-12-27(26)34-30)29(46(44,45)25-15-13-20(3)14-16-25)31(36)35-32(39)21-17-23(37(40)41)19-24(18-21)38(42)43/h8-9,11-19,22H,4-7,10H2,1-3H3,(H,35,39).

What are the key properties of N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide?

N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide has a molecular weight of 644.71 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3627976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).