4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate

C22H16N3O6S- — CID 23466350

IUPAC4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
SMILESCC(=O)Nc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H17N3O6S/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)/p-1
InChIKeyTXLJHCHWQDGXMM-UHFFFAOYSA-M
MW450.45 g/mol
LogP2.65
Rot. Bonds4

About 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate

4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23466350) has the molecular formula C22H16N3O6S- and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
PubChem CID23466350
Molecular FormulaC22H16N3O6S-
Molecular Weight450.45 g/mol
Exact Mass450.08
IUPAC Name4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
SMILESCC(=O)Nc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C22H17N3O6S/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)/p-1
InChIKeyTXLJHCHWQDGXMM-UHFFFAOYSA-M
XLogP2.65
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
CID 56944131
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
CID 56943845
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 87648857
1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
CID 91929994
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
CID 59448190
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate (CID 23466350) is 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate is CC(=O)Nc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is TXLJHCHWQDGXMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N3O6S/c1-11(26)24-12-5-4-6-13(9-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-7-2-3-8-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)/p-1.
What are the key properties of 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 450.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23466350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).