sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate

C20H13N2NaO7S2 — CID 23672954

IUPACsodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(NS(=O)(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O7S2.Na/c21-18-15(31(27,28)29)10-14(22-30(25,26)11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,27,28,29);/q;+1/p-1
InChIKeyVNOXSLPRRHHXFL-UHFFFAOYSA-M
MW480.46 g/mol
LogP-1.25
Rot. Bonds4

About sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23672954) has the molecular formula C20H13N2NaO7S2 and a molecular weight of 480.46 g/mol. Its IUPAC name is sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate
PubChem CID23672954
Molecular FormulaC20H13N2NaO7S2
Molecular Weight480.46 g/mol
Exact Mass480.01
IUPAC Namesodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(NS(=O)(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O7S2.Na/c21-18-15(31(27,28)29)10-14(22-30(25,26)11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,27,28,29);/q;+1/p-1
InChIKeyVNOXSLPRRHHXFL-UHFFFAOYSA-M
XLogP-1.25
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate 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 sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate (CID 23672954) is sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(NS(=O)(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is VNOXSLPRRHHXFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O7S2.Na/c21-18-15(31(27,28)29)10-14(22-30(25,26)11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 480.46 g/mol, XLogP of -1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(benzenesulfonamido)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23672954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).