1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione

C21H16N2O4S — CID 58420795

IUPAC1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
SMILESCS(=O)(=O)c1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O4S/c1-28(26,27)16-11-15(23-12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3
InChIKeyBBRJJISLBNWPDR-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.19
Rot. Bonds3

About 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione

1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione (PubChem CID 58420795) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
PubChem CID58420795
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
SMILESCS(=O)(=O)c1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O4S/c1-28(26,27)16-11-15(23-12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3
InChIKeyBBRJJISLBNWPDR-UHFFFAOYSA-N
XLogP3.19
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
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
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-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione (CID 58420795) is 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione is CS(=O)(=O)c1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione?
The InChIKey is BBRJJISLBNWPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-28(26,27)16-11-15(23-12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3.
What are the key properties of 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione?
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione has a molecular weight of 392.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione is sourced from PubChem (CID 58420795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).