sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate

C22H17N2NaO8S2 — CID 23702610

IUPACsodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C22H18N2O8S2.Na/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26;/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32);/q;+1/p-1
InChIKeyQACOLOLQMZFUBD-UHFFFAOYSA-M
MW524.51 g/mol
LogP-1.54
Rot. Bonds6

About sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23702610) has the molecular formula C22H17N2NaO8S2 and a molecular weight of 524.51 g/mol. Its IUPAC name is sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID23702610
Molecular FormulaC22H17N2NaO8S2
Molecular Weight524.51 g/mol
Exact Mass524.03
IUPAC Namesodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C22H18N2O8S2.Na/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26;/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32);/q;+1/p-1
InChIKeyQACOLOLQMZFUBD-UHFFFAOYSA-M
XLogP-1.54
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[3-(2-hydroxyethylsulfonyl)anilino]-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-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate (CID 23702610) is sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is QACOLOLQMZFUBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18N2O8S2.Na/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26;/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 524.51 g/mol, XLogP of -1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).