N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide

C23H19ClN4O5S — CID 3606838

IUPACN-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3[nH]c2=O)C(O)c2ccccc2O)cc1
InChIInChI=1S/C23H19ClN4O5S/c1-13-6-9-15(10-7-13)34(32,33)28-27-20(22(30)16-4-2-3-5-19(16)29)21-23(31)26-18-12-14(24)8-11-17(18)25-21/h2-12,22,28-30H,1H3,(H,26,31)
InChIKeyLIHRPKOSEVISQS-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.01
Rot. Bonds6

About N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide

N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 3606838) has the molecular formula C23H19ClN4O5S and a molecular weight of 498.95 g/mol. Its IUPAC name is N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
PubChem CID3606838
Molecular FormulaC23H19ClN4O5S
Molecular Weight498.95 g/mol
Exact Mass498.08
IUPAC NameN-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3[nH]c2=O)C(O)c2ccccc2O)cc1
InChIInChI=1S/C23H19ClN4O5S/c1-13-6-9-15(10-7-13)34(32,33)28-27-20(22(30)16-4-2-3-5-19(16)29)21-23(31)26-18-12-14(24)8-11-17(18)25-21/h2-12,22,28-30H,1H3,(H,26,31)
InChIKeyLIHRPKOSEVISQS-UHFFFAOYSA-N
XLogP3.01
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide
CID 137122669
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
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
CID 136756969
N-[(E)-[(E,2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-phenylbut-3-enylidene]amino]-4-methylbenzenesulfonamide
CID 136890858
[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide
CID 135573341
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593
7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(3-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 135499201
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136866789
N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide
CID 135801146

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide (CID 3606838) is N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3[nH]c2=O)C(O)c2ccccc2O)cc1.
What is the InChIKey of N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is LIHRPKOSEVISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5S/c1-13-6-9-15(10-7-13)34(32,33)28-27-20(22(30)16-4-2-3-5-19(16)29)21-23(31)26-18-12-14(24)8-11-17(18)25-21/h2-12,22,28-30H,1H3,(H,26,31).
What are the key properties of N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 498.95 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3606838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).