2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide

C24H18N4O6S2 — CID 59136487

IUPAC2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide
SMILESNc1c(S(=O)(=O)Nc2ccccc2)c2nc3c(S(=O)(=O)Nc4ccccc4)cccc3oc-2cc1=O
InChIInChI=1S/C24H18N4O6S2/c25-21-17(29)14-19-23(24(21)36(32,33)28-16-10-5-2-6-11-16)26-22-18(34-19)12-7-13-20(22)35(30,31)27-15-8-3-1-4-9-15/h1-14,27-28H,25H2
InChIKeyYLHCBKWEFHDXDA-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.48
Rot. Bonds6

About 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide

2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide (PubChem CID 59136487) has the molecular formula C24H18N4O6S2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide.

Molecular Properties

Compound Name2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide
PubChem CID59136487
Molecular FormulaC24H18N4O6S2
Molecular Weight522.56 g/mol
Exact Mass522.07
IUPAC Name2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide
SMILESNc1c(S(=O)(=O)Nc2ccccc2)c2nc3c(S(=O)(=O)Nc4ccccc4)cccc3oc-2cc1=O
InChIInChI=1S/C24H18N4O6S2/c25-21-17(29)14-19-23(24(21)36(32,33)28-16-10-5-2-6-11-16)26-22-18(34-19)12-7-13-20(22)35(30,31)27-15-8-3-1-4-9-15/h1-14,27-28H,25H2
InChIKeyYLHCBKWEFHDXDA-UHFFFAOYSA-N
XLogP3.48
TPSA161.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 3816137
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2-methyl-N-phenylbenzenesulfonamide
CID 3017048
methyl 2-(phenylsulfamoyl)benzoate
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2-amino-N-(3-bromophenyl)-3-fluorobenzenesulfonamide
CID 62057135
N-(3-aminophenyl)-2-chlorobenzenesulfonamide
CID 39382570
N-(3-aminophenyl)-2-methylbenzenesulfonamide
CID 39362189
2-amino-N-(3-chlorophenyl)pyridine-3-sulfonamide
CID 62144853
2-ethyl-6-hydrazinyl-N-phenylpyridine-3-sulfonamide
CID 151701078
2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide?
The IUPAC name of 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide (CID 59136487) is 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide.
What is the SMILES notation for 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide?
The canonical SMILES for 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide is Nc1c(S(=O)(=O)Nc2ccccc2)c2nc3c(S(=O)(=O)Nc4ccccc4)cccc3oc-2cc1=O.
What is the InChIKey of 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide?
The InChIKey is YLHCBKWEFHDXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6S2/c25-21-17(29)14-19-23(24(21)36(32,33)28-16-10-5-2-6-11-16)26-22-18(34-19)12-7-13-20(22)35(30,31)27-15-8-3-1-4-9-15/h1-14,27-28H,25H2.
What are the key properties of 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide?
2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide has a molecular weight of 522.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-1-N,9-N-diphenylphenoxazine-1,9-disulfonamide is sourced from PubChem (CID 59136487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).