1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid

C23H20N2O6S — CID 56944237

IUPAC1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
SMILESCC(C)Oc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C23H20N2O6S/c1-12(2)31-14-7-5-6-13(10-14)25-17-11-18(32(28,29)30)21(24)20-19(17)22(26)15-8-3-4-9-16(15)23(20)27/h3-12,25H,24H2,1-2H3,(H,28,29,30)
InChIKeyWUYKXCVEYSIFLT-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.82
Rot. Bonds5

About 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid

1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid (PubChem CID 56944237) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
PubChem CID56944237
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
SMILESCC(C)Oc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C23H20N2O6S/c1-12(2)31-14-7-5-6-13(10-14)25-17-11-18(32(28,29)30)21(24)20-19(17)22(26)15-8-3-4-9-16(15)23(20)27/h3-12,25H,24H2,1-2H3,(H,28,29,30)
InChIKeyWUYKXCVEYSIFLT-UHFFFAOYSA-N
XLogP3.82
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
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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Related Compounds

1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
CID 71308378
CID 71308378
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353094
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353092
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659
sodium;1-amino-4-(3-cyclopropylanilino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 173019632
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 54479037
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435

Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid?
The IUPAC name of 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid (CID 56944237) is 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid is CC(C)Oc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid?
The InChIKey is WUYKXCVEYSIFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-12(2)31-14-7-5-6-13(10-14)25-17-11-18(32(28,29)30)21(24)20-19(17)22(26)15-8-3-4-9-16(15)23(20)27/h3-12,25H,24H2,1-2H3,(H,28,29,30).
What are the key properties of 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid?
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid has a molecular weight of 452.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid is sourced from PubChem (CID 56944237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).