N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide

C22H15NO4S — CID 56973485

IUPACN-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H15NO4S/c24-21-17-13-7-8-14-18(17)22(25)20(19(21)15-9-3-1-4-10-15)23-28(26,27)16-11-5-2-6-12-16/h1-14,23H
InChIKeyFIEGXBKFPJWUIV-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.46
Rot. Bonds4

About N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide

N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide (PubChem CID 56973485) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
PubChem CID56973485
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC NameN-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H15NO4S/c24-21-17-13-7-8-14-18(17)22(25)20(19(21)15-9-3-1-4-10-15)23-28(26,27)16-11-5-2-6-12-16/h1-14,23H
InChIKeyFIEGXBKFPJWUIV-UHFFFAOYSA-N
XLogP3.46
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide (CID 56973485) is N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide is O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
The InChIKey is FIEGXBKFPJWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c24-21-17-13-7-8-14-18(17)22(25)20(19(21)15-9-3-1-4-10-15)23-28(26,27)16-11-5-2-6-12-16/h1-14,23H.
What are the key properties of N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide?
N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-3-phenylnaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 56973485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).