2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid

C27H20N2O8S2 — CID 121242115

IUPAC2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Nc2ccc(Nc3ccccc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C27H20N2O8S2/c1-15-10-11-19(23(14-15)39(35,36)37)29-21-13-12-20(28-18-8-4-5-9-22(18)38(32,33)34)24-25(21)27(31)17-7-3-2-6-16(17)26(24)30/h2-14,28-29H,1H3,(H,32,33,34)(H,35,36,37)
InChIKeyIKOKZDQMLNKUGQ-UHFFFAOYSA-N
MW564.60 g/mol
LogP4.75
Rot. Bonds6

About 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid

2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid (PubChem CID 121242115) has the molecular formula C27H20N2O8S2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
PubChem CID121242115
Molecular FormulaC27H20N2O8S2
Molecular Weight564.60 g/mol
Exact Mass564.07
IUPAC Name2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Nc2ccc(Nc3ccccc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C27H20N2O8S2/c1-15-10-11-19(23(14-15)39(35,36)37)29-21-13-12-20(28-18-8-4-5-9-22(18)38(32,33)34)24-25(21)27(31)17-7-3-2-6-16(17)26(24)30/h2-14,28-29H,1H3,(H,32,33,34)(H,35,36,37)
InChIKeyIKOKZDQMLNKUGQ-UHFFFAOYSA-N
XLogP4.75
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.75
H-Bond Donors ≤ 54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ME-2-(3-ME-2,7-DIOXO-3H-BENZO(E)PERIMIDIN-6-YLAMINO)-BENZENESULFONIC ACID, NA
CID 126959976
5-hexyl-2-[[4-(4-hexyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
CID 59079121
2-[(4-amino-9,10-dioxoanthracen-1-yl)amino]-5-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 123823277
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
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
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
CID 3020523
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 20813002

Frequently Asked Questions

What is the IUPAC name of 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid (CID 121242115) is 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid is Cc1ccc(Nc2ccc(Nc3ccccc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid?
The InChIKey is IKOKZDQMLNKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O8S2/c1-15-10-11-19(23(14-15)39(35,36)37)29-21-13-12-20(28-18-8-4-5-9-22(18)38(32,33)34)24-25(21)27(31)17-7-3-2-6-16(17)26(24)30/h2-14,28-29H,1H3,(H,32,33,34)(H,35,36,37).
What are the key properties of 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid?
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid has a molecular weight of 564.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 121242115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).