(1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium

C17H12BrN2O5S+ — CID 123409546

IUPAC(1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium
SMILESNc1c(S(=O)(=O)[N+](=O)C2CC2)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11BrN2O5S/c18-11-7-12(26(24,25)20(23)8-5-6-8)15(19)14-13(11)16(21)9-3-1-2-4-10(9)17(14)22/h1-4,7-8H,5-6H2,(H-,19,22)/p+1
InChIKeyHQVSYWQSXBDAHB-UHFFFAOYSA-O
MW436.26 g/mol
LogP2.44
Rot. Bonds3

About (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium

(1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium (PubChem CID 123409546) has the molecular formula C17H12BrN2O5S+ and a molecular weight of 436.26 g/mol. Its IUPAC name is (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium.

Molecular Properties

Compound Name(1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium
PubChem CID123409546
Molecular FormulaC17H12BrN2O5S+
Molecular Weight436.26 g/mol
Exact Mass434.96
IUPAC Name(1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium
SMILESNc1c(S(=O)(=O)[N+](=O)C2CC2)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11BrN2O5S/c18-11-7-12(26(24,25)20(23)8-5-6-8)15(19)14-13(11)16(21)9-3-1-2-4-10(9)17(14)22/h1-4,7-8H,5-6H2,(H-,19,22)/p+1
InChIKeyHQVSYWQSXBDAHB-UHFFFAOYSA-O
XLogP2.44
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium 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 (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium?
The IUPAC name of (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium (CID 123409546) is (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium.
What is the SMILES notation for (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium?
The canonical SMILES for (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium is Nc1c(S(=O)(=O)[N+](=O)C2CC2)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium?
The InChIKey is HQVSYWQSXBDAHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11BrN2O5S/c18-11-7-12(26(24,25)20(23)8-5-6-8)15(19)14-13(11)16(21)9-3-1-2-4-10(9)17(14)22/h1-4,7-8H,5-6H2,(H-,19,22)/p+1.
What are the key properties of (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium?
(1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium has a molecular weight of 436.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-bromo-9,10-dioxoanthracen-2-yl)sulfonyl-cyclopropyl-oxoazanium is sourced from PubChem (CID 123409546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).