1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid

C22H18N2O8S2 — CID 3084747

IUPAC1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32)
InChIKeyBTPLLUBOBWCWLF-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.80
Rot. Bonds6

About 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 3084747) has the molecular formula C22H18N2O8S2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID3084747
Molecular FormulaC22H18N2O8S2
Molecular Weight502.53 g/mol
Exact Mass502.05
IUPAC Name1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32)
InChIKeyBTPLLUBOBWCWLF-UHFFFAOYSA-N
XLogP1.80
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 3084747) is 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCO)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is BTPLLUBOBWCWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32).
What are the key properties of 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 502.53 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-(2-hydroxyethylsulfonyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 3084747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).