N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide

C16H11BrN2O4S — CID 56973479

IUPACN-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide
SMILESNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11BrN2O4S/c17-9-5-7-10(8-6-9)24(22,23)19-14-13(18)15(20)11-3-1-2-4-12(11)16(14)21/h1-8,19H,18H2
InChIKeyYYYGEDQXOCZFFM-UHFFFAOYSA-N
MW407.25 g/mol
LogP1.98
Rot. Bonds3

About N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide

N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide (PubChem CID 56973479) has the molecular formula C16H11BrN2O4S and a molecular weight of 407.25 g/mol. Its IUPAC name is N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide
PubChem CID56973479
Molecular FormulaC16H11BrN2O4S
Molecular Weight407.25 g/mol
Exact Mass405.96
IUPAC NameN-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide
SMILESNC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11BrN2O4S/c17-9-5-7-10(8-6-9)24(22,23)19-14-13(18)15(20)11-3-1-2-4-12(11)16(14)21/h1-8,19H,18H2
InChIKeyYYYGEDQXOCZFFM-UHFFFAOYSA-N
XLogP1.98
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide?
The IUPAC name of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide (CID 56973479) is N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide?
The canonical SMILES for N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide is NC1=C(NS(=O)(=O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide?
The InChIKey is YYYGEDQXOCZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4S/c17-9-5-7-10(8-6-9)24(22,23)19-14-13(18)15(20)11-3-1-2-4-12(11)16(14)21/h1-8,19H,18H2.
What are the key properties of N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide?
N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide has a molecular weight of 407.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-bromobenzenesulfonamide is sourced from PubChem (CID 56973479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).