N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide

C23H21N7O8S — CID 135801146

IUPACN-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide
SMILESCc1ccc(S(=O)(=O)N/N=C(\C(=O)Nc2cccc([NH+]([O-])O)c2)c2nc3ccc([NH+]([O-])O)cc3[nH]c2=O)cc1
InChIInChI=1S/C23H21N7O8S/c1-13-5-8-17(9-6-13)39(37,38)28-27-21(23(32)24-14-3-2-4-15(11-14)29(33)34)20-22(31)26-19-12-16(30(35)36)7-10-18(19)25-20/h2-12,28-30,33,35H,1H3,(H,24,32)(H,26,31)/b27-21-
InChIKeyBRZNWDPMXUDSAB-MEFGMAGPSA-N
MW555.53 g/mol
LogP-0.64
Rot. Bonds8

About N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide

N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide (PubChem CID 135801146) has the molecular formula C23H21N7O8S and a molecular weight of 555.53 g/mol. Its IUPAC name is N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide.

Molecular Properties

Compound NameN-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide
PubChem CID135801146
Molecular FormulaC23H21N7O8S
Molecular Weight555.53 g/mol
Exact Mass555.12
IUPAC NameN-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide
SMILESCc1ccc(S(=O)(=O)N/N=C(\C(=O)Nc2cccc([NH+]([O-])O)c2)c2nc3ccc([NH+]([O-])O)cc3[nH]c2=O)cc1
InChIInChI=1S/C23H21N7O8S/c1-13-5-8-17(9-6-13)39(37,38)28-27-21(23(32)24-14-3-2-4-15(11-14)29(33)34)20-22(31)26-19-12-16(30(35)36)7-10-18(19)25-20/h2-12,28-30,33,35H,1H3,(H,24,32)(H,26,31)/b27-21-
InChIKeyBRZNWDPMXUDSAB-MEFGMAGPSA-N
XLogP-0.64
TPSA228.84 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide?
The IUPAC name of 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) is N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide.
What is the SMILES notation for N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide?
The canonical SMILES for N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide is Cc1ccc(S(=O)(=O)N/N=C(\C(=O)Nc2cccc([NH+]([O-])O)c2)c2nc3ccc([NH+]([O-])O)cc3[nH]c2=O)cc1.
What is the InChIKey of N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide?
The InChIKey is BRZNWDPMXUDSAB-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H21N7O8S/c1-13-5-8-17(9-6-13)39(37,38)28-27-21(23(32)24-14-3-2-4-15(11-14)29(33)34)20-22(31)26-19-12-16(30(35)36)7-10-18(19)25-20/h2-12,28-30,33,35H,1H3,(H,24,32)(H,26,31)/b27-21-.
What are the key properties of N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide?
N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide has a molecular weight of 555.53 g/mol, XLogP of -0.64, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(Z)-C-[[3-[hydroxy(oxido)azaniumyl]phenyl]carbamoyl]-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]-3-oxo-4H-quinoxalin-6-amine oxide is sourced from PubChem (CID 135801146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).