N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

C22H16N2O4S — CID 5019739

IUPACN-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H16N2O4S/c25-21-17-13-7-8-14-18(17)22(26)20(19(21)23-15-9-3-1-4-10-15)24-29(27,28)16-11-5-2-6-12-16/h1-14,23-24H
InChIKeyRCWSDZMUAZLICT-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.37
Rot. Bonds5

About N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide

N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (PubChem CID 5019739) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
PubChem CID5019739
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC NameN-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H16N2O4S/c25-21-17-13-7-8-14-18(17)22(26)20(19(21)23-15-9-3-1-4-10-15)24-29(27,28)16-11-5-2-6-12-16/h1-14,23-24H
InChIKeyRCWSDZMUAZLICT-UHFFFAOYSA-N
XLogP3.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide (CID 5019739) is N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
The InChIKey is RCWSDZMUAZLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-21-17-13-7-8-14-18(17)22(26)20(19(21)23-15-9-3-1-4-10-15)24-29(27,28)16-11-5-2-6-12-16/h1-14,23-24H.
What are the key properties of N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide?
N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide has a molecular weight of 404.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilino-1,4-dioxonaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 5019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).