(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

C33H26N4O3S — CID 2067277

About (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide

(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (PubChem CID 2067277) has the molecular formula C33H26N4O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 2067277
• Molecular Formula: C33H26N4O3S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.17
• IUPAC Name: (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc(S(=O)(=O)c2c(NC(=O)/C=C/c3ccccc3)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1
• InChI: InChI=1S/C33H26N4O3S/c1-23-16-19-26(20-17-23)41(39,40)31-30-32(35-28-15-9-8-14-27(28)34-30)37(22-25-12-6-3-7-13-25)33(31)36-29(38)21-18-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,36,38)/b21-18+
• InChIKey: XFGNNFGFYOZQGQ-DYTRJAOYSA-N
• XLogP: 6.43
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide (CID 2067277) is (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is Cc1ccc(S(=O)(=O)c2c(NC(=O)/C=C/c3ccccc3)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1.

What is the InChIKey of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

The InChIKey is XFGNNFGFYOZQGQ-DYTRJAOYSA-N. The full InChI is InChI=1S/C33H26N4O3S/c1-23-16-19-26(20-17-23)41(39,40)31-30-32(35-28-15-9-8-14-27(28)34-30)37(22-25-12-6-3-7-13-25)33(31)36-29(38)21-18-24-10-4-2-5-11-24/h2-21H,22H2,1H3,(H,36,38)/b21-18+.

What are the key properties of (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide?

(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 558.66 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2067277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).