4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid

C22H17N3O6S — CID 22936

IUPAC4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)
InChIKeyCKDSSRXGNPFPPZ-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.99
Rot. Bonds4

About 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid

4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 22936) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID22936
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)
InChIKeyCKDSSRXGNPFPPZ-UHFFFAOYSA-N
XLogP2.99
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid (CID 22936) is 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid is CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is CKDSSRXGNPFPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31).
What are the key properties of 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid?
4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 451.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 22936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).