N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide

C23H18N6O8S — CID 136916573

About N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 136916573) has the molecular formula C23H18N6O8S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
• PubChem CID: 136916573
• Molecular Formula: C23H18N6O8S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.09
• IUPAC Name: N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C23H18N6O8S/c1-13-2-9-17(10-3-13)38(36,37)27-26-20(22(30)14-4-6-15(7-5-14)28(32)33)21-23(31)25-19-12-16(29(34)35)8-11-18(19)24-21/h2-12,22,27,30H,1H3,(H,25,31)/b26-20+/t22-/m1/s1
• InChIKey: CTUJTVKFFGNKOR-PHRANEHHSA-N
• XLogP: 2.46
• TPSA: 210.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide (CID 136916573) is N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide?

The InChIKey is CTUJTVKFFGNKOR-PHRANEHHSA-N. The full InChI is InChI=1S/C23H18N6O8S/c1-13-2-9-17(10-3-13)38(36,37)27-26-20(22(30)14-4-6-15(7-5-14)28(32)33)21-23(31)25-19-12-16(29(34)35)8-11-18(19)24-21/h2-12,22,27,30H,1H3,(H,25,31)/b26-20+/t22-/m1/s1.

What are the key properties of N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide?

N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 538.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 136916573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).