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

C22H15N2O6S- — CID 91930081

IUPAC4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
SMILESCC(=O)c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16N2O6S/c1-11(25)12-6-8-13(9-7-12)24-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24H,23H2,1H3,(H,28,29,30)/p-1
InChIKeyVRZCMDBDQUYYIB-UHFFFAOYSA-M
MW435.44 g/mol
LogP2.89
Rot. Bonds4

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

4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate (PubChem CID 91930081) has the molecular formula C22H15N2O6S- and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
PubChem CID91930081
Molecular FormulaC22H15N2O6S-
Molecular Weight435.44 g/mol
Exact Mass435.07
IUPAC Name4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
SMILESCC(=O)c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H16N2O6S/c1-11(25)12-6-8-13(9-7-12)24-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24H,23H2,1H3,(H,28,29,30)/p-1
InChIKeyVRZCMDBDQUYYIB-UHFFFAOYSA-M
XLogP2.89
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.89
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'}

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Related Compounds

Acid Blue 25
CID 23675622
Reactive Blue 19
CID 17409
Acid Blue 62
CID 23678881
Acid Green 25
CID 20431
Acid Blue 129
CID 23675739
Acid Blue 40
CID 23672996
Acid Blue 80
CID 20551
1-Amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-2-anthracenesulfonic acid
CID 22916
Psb-0739
CID 44583582
2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propen-1-yl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
CID 166108
1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
CID 77725
Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)
CID 62604

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate (CID 91930081) is 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate is CC(=O)c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is VRZCMDBDQUYYIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16N2O6S/c1-11(25)12-6-8-13(9-7-12)24-16-10-17(31(28,29)30)20(23)19-18(16)21(26)14-4-2-3-5-15(14)22(19)27/h2-10,24H,23H2,1H3,(H,28,29,30)/p-1.
What are the key properties of 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate?
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 435.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 91930081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).