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

C21H15N2O6S- — CID 59448190

IUPAC1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O6S/c1-29-15-9-5-4-8-13(15)23-14-10-16(30(26,27)28)19(22)18-17(14)20(24)11-6-2-3-7-12(11)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1
InChIKeyWCRXWKFBJBYISN-UHFFFAOYSA-M
MW423.43 g/mol
LogP2.70
Rot. Bonds4

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

1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 59448190) has the molecular formula C21H15N2O6S- and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID59448190
Molecular FormulaC21H15N2O6S-
Molecular Weight423.43 g/mol
Exact Mass423.07
IUPAC Name1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H16N2O6S/c1-29-15-9-5-4-8-13(15)23-14-10-16(30(26,27)28)19(22)18-17(14)20(24)11-6-2-3-7-12(11)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1
InChIKeyWCRXWKFBJBYISN-UHFFFAOYSA-M
XLogP2.70
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.70
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

disodium;1-amino-9,10-dioxo-4-(4-sulfonatoanilino)anthracene-2-sulfonate
CID 59448164
1-amino-9,10-dioxo-4-[(8-sulfonatonaphthalen-1-yl)amino]anthracene-2-sulfonate
CID 91929994
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
sodium 1-amino-4-[4-methoxy-3-[(2-oxoazepan-1-yl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 23668176
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
sodium 1-amino-4-[3,5-bis(trifluoromethyl)anilino]-9,10-dioxoanthracene-2-sulfonate
CID 56943845
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 102346979
sodium 1-amino-4-(2,3-dihydro-1H-inden-5-ylamino)-9,10-dioxoanthracene-2-sulfonate
CID 56944131
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

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate (CID 59448190) is 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate is COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is WCRXWKFBJBYISN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O6S/c1-29-15-9-5-4-8-13(15)23-14-10-16(30(26,27)28)19(22)18-17(14)20(24)11-6-2-3-7-12(11)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)/p-1.
What are the key properties of 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate?
1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 423.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 59448190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).