4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid

C21H14N2O7S — CID 25114303

IUPAC4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O7S/c22-18-15(31(28,29)30)9-14(23-11-7-5-10(6-8-11)21(26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2,(H,26,27)(H,28,29,30)
InChIKeyQNQAEGCXDAVKAX-UHFFFAOYSA-N
MW438.42 g/mol
LogP2.73
Rot. Bonds4

About 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid

4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid (PubChem CID 25114303) has the molecular formula C21H14N2O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
PubChem CID25114303
Molecular FormulaC21H14N2O7S
Molecular Weight438.42 g/mol
Exact Mass438.05
IUPAC Name4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O7S/c22-18-15(31(28,29)30)9-14(23-11-7-5-10(6-8-11)21(26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2,(H,26,27)(H,28,29,30)
InChIKeyQNQAEGCXDAVKAX-UHFFFAOYSA-N
XLogP2.73
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 52.73
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

1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353094
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
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-9,10-dioxo-4-[4-(pyridin-4-ylamino)-3-sulfoanilino]anthracene-2-sulfonic acid
CID 25123503
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
CID 45141594
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
4-(4-acetylanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 91930081
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353092
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837
1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56944243
2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
CID 19091638

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid (CID 25114303) is 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid?
The InChIKey is QNQAEGCXDAVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O7S/c22-18-15(31(28,29)30)9-14(23-11-7-5-10(6-8-11)21(26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2,(H,26,27)(H,28,29,30).
What are the key properties of 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid?
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid has a molecular weight of 438.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid is sourced from PubChem (CID 25114303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).