1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid

C22H20N2O6S2 — CID 174258076

IUPAC1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCCS(O)(Nc1ccccc1)c1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H20N2O6S2/c1-2-31(27,24-13-8-4-3-5-9-13)16-12-17(32(28,29)30)20(23)19-18(16)21(25)14-10-6-7-11-15(14)22(19)26/h3-12,24,27H,2,23H2,1H3,(H,28,29,30)
InChIKeyXMNOUFWTNFHVQD-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.97
Rot. Bonds5

About 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 174258076) has the molecular formula C22H20N2O6S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID174258076
Molecular FormulaC22H20N2O6S2
Molecular Weight472.54 g/mol
Exact Mass472.08
IUPAC Name1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCCS(O)(Nc1ccccc1)c1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H20N2O6S2/c1-2-31(27,24-13-8-4-3-5-9-13)16-12-17(32(28,29)30)20(23)19-18(16)21(25)14-10-6-7-11-15(14)22(19)26/h3-12,24,27H,2,23H2,1H3,(H,28,29,30)
InChIKeyXMNOUFWTNFHVQD-UHFFFAOYSA-N
XLogP3.97
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.97
H-Bond Donors ≤ 54
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

sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
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
1-amino-4-[3-(benzylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid;methane
CID 158180763
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
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-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
sodium N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]propanimidate
CID 101285659
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid (CID 174258076) is 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid is CCS(O)(Nc1ccccc1)c1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is XMNOUFWTNFHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S2/c1-2-31(27,24-13-8-4-3-5-9-13)16-12-17(32(28,29)30)20(23)19-18(16)21(25)14-10-6-7-11-15(14)22(19)26/h3-12,24,27H,2,23H2,1H3,(H,28,29,30).
What are the key properties of 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 472.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(anilino-ethyl-hydroxy-λ4-sulfanyl)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 174258076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).