N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide

C25H21N5O6S — CID 136890858

IUPACN-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@@H](O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21N5O6S/c1-16-7-11-19(12-8-16)37(35,36)29-28-23(22(31)14-9-17-5-3-2-4-6-17)24-25(32)27-21-15-18(30(33)34)10-13-20(21)26-24/h2-15,22,29,31H,1H3,(H,27,32)/b14-9+,28-23-/t22-/m0/s1
InChIKeyVGQOEKWQAPXLOO-YNJZKNSDSA-N
MW519.54 g/mol
LogP2.90
Rot. Bonds8

About N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 136890858) has the molecular formula C25H21N5O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide
PubChem CID136890858
Molecular FormulaC25H21N5O6S
Molecular Weight519.54 g/mol
Exact Mass519.12
IUPAC NameN-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@@H](O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21N5O6S/c1-16-7-11-19(12-8-16)37(35,36)29-28-23(22(31)14-9-17-5-3-2-4-6-17)24-25(32)27-21-15-18(30(33)34)10-13-20(21)26-24/h2-15,22,29,31H,1H3,(H,27,32)/b14-9+,28-23-/t22-/m0/s1
InChIKeyVGQOEKWQAPXLOO-YNJZKNSDSA-N
XLogP2.90
TPSA167.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[(Z)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136843273
N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136916573
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 3606838
3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide
CID 137122669
3-[(Z)-N-(dimethylamino)-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-7-methyl-1H-quinoxalin-2-one
CID 137265850
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136866789
2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
CID 57176725
N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136890876
N-[(Z)-[2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136632870
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide (CID 136890858) is N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@@H](O)/C=C/c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is VGQOEKWQAPXLOO-YNJZKNSDSA-N. The full InChI is InChI=1S/C25H21N5O6S/c1-16-7-11-19(12-8-16)37(35,36)29-28-23(22(31)14-9-17-5-3-2-4-6-17)24-25(32)27-21-15-18(30(33)34)10-13-20(21)26-24/h2-15,22,29,31H,1H3,(H,27,32)/b14-9+,28-23-/t22-/m0/s1.
What are the key properties of N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 519.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 136890858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).