N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide

C23H20N2O3S — CID 46374975

IUPACN-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C23H20N2O3S/c1-16-10-12-17(13-11-16)29(27,28)15-14-22(26)25-23-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)23/h2-13H,14-15H2,1H3,(H,24,25,26)
InChIKeyHHLHMEJTQLWJAN-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.50
Rot. Bonds5

About N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide

N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 46374975) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID46374975
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C23H20N2O3S/c1-16-10-12-17(13-11-16)29(27,28)15-14-22(26)25-23-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)23/h2-13H,14-15H2,1H3,(H,24,25,26)
InChIKeyHHLHMEJTQLWJAN-UHFFFAOYSA-N
XLogP4.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide (CID 46374975) is N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is HHLHMEJTQLWJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-16-10-12-17(13-11-16)29(27,28)15-14-22(26)25-23-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)23/h2-13H,14-15H2,1H3,(H,24,25,26).
What are the key properties of N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide?
N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 404.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acridin-9-yl-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 46374975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).