2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid

C17H16N2O5S — CID 135183157

IUPAC2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
SMILESCNc1ccc(NCCS(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O5S/c1-18-12-6-7-13(19-8-9-25(22,23)24)15-14(12)16(20)10-4-2-3-5-11(10)17(15)21/h2-7,18-19H,8-9H2,1H3,(H,22,23,24)
InChIKeyRKMRDQXJDCINLQ-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.80
Rot. Bonds5

About 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid

2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid (PubChem CID 135183157) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
PubChem CID135183157
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
SMILESCNc1ccc(NCCS(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H16N2O5S/c1-18-12-6-7-13(19-8-9-25(22,23)24)15-14(12)16(20)10-4-2-3-5-11(10)17(15)21/h2-7,18-19H,8-9H2,1H3,(H,22,23,24)
InChIKeyRKMRDQXJDCINLQ-UHFFFAOYSA-N
XLogP1.80
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(methylamino)-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]anthracene-9,10-dione
CID 163693434
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1-[3-[(2-chloro-1-hydroxyethyl)amino]propylamino]-4-(methylamino)anthracene-9,10-dione
CID 166725648
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-(methanidylamino)-4-(methylamino)anthracene-9,10-dione;yttrium(3+)
CID 20579853
dimethyl-[[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]methyl]-propylazanium
CID 169011671
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
1-[ethyl(hydroxy)amino]-4-(methylamino)anthracene-9,10-dione
CID 54268591
hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
CID 18769524
1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid (CID 135183157) is 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid is CNc1ccc(NCCS(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid?
The InChIKey is RKMRDQXJDCINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-18-12-6-7-13(19-8-9-25(22,23)24)15-14(12)16(20)10-4-2-3-5-11(10)17(15)21/h2-7,18-19H,8-9H2,1H3,(H,22,23,24).
What are the key properties of 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid?
2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid has a molecular weight of 360.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 135183157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).