5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid

C16H14N2O4S — CID 87139682

IUPAC5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc3c(C(N)=O)cccc3cc2c1C
InChIInChI=1S/C16H14N2O4S/c1-8-6-13(23(20,21)22)15-12(9(8)2)7-10-4-3-5-11(16(17)19)14(10)18-15/h3-7H,1-2H3,(H2,17,19)(H,20,21,22)
InChIKeyQJZSKEQUMHYDCZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.35
Rot. Bonds2

About 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid

5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid (PubChem CID 87139682) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid.

Molecular Properties

Compound Name5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid
PubChem CID87139682
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc3c(C(N)=O)cccc3cc2c1C
InChIInChI=1S/C16H14N2O4S/c1-8-6-13(23(20,21)22)15-12(9(8)2)7-10-4-3-5-11(16(17)19)14(10)18-15/h3-7H,1-2H3,(H2,17,19)(H,20,21,22)
InChIKeyQJZSKEQUMHYDCZ-UHFFFAOYSA-N
XLogP2.35
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-bromoacridine-4-carboxamide
CID 174361134
3,4-dimethylanthracene-1-carboxylic acid;sulfuric acid
CID 87668928
acridine-4-carboxamide
CID 3025721
1,5-dimethylacridine-4-carboxylic acid
CID 10634490
8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid
CID 88779581
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
8-amino-3-methylnaphthalene-2-carboxamide
CID 21300607
2,3-diphenylquinoline-8-carboxamide
CID 174821968
1-methoxy-2-methylbenzimidazole-4-carboxamide
CID 150414284
3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
5-methylnaphthalene-2-carboxamide
CID 89351493
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid?
The IUPAC name of 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid (CID 87139682) is 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid.
What is the SMILES notation for 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid?
The canonical SMILES for 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid is Cc1cc(S(=O)(=O)O)c2nc3c(C(N)=O)cccc3cc2c1C.
What is the InChIKey of 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid?
The InChIKey is QJZSKEQUMHYDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-8-6-13(23(20,21)22)15-12(9(8)2)7-10-4-3-5-11(16(17)19)14(10)18-15/h3-7H,1-2H3,(H2,17,19)(H,20,21,22).
What are the key properties of 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid?
5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid has a molecular weight of 330.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-1,2-dimethylacridine-4-sulfonic acid is sourced from PubChem (CID 87139682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).