N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride

C24H24ClN3O3S — CID 90675330

IUPACN-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride
SMILESCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C24H23N3O3S.ClH/c1-3-8-23(28)27(31(2,29)30)18-15-13-17(14-16-18)25-24-19-9-4-6-11-21(19)26-22-12-7-5-10-20(22)24;/h4-7,9-16H,3,8H2,1-2H3,(H,25,26);1H
InChIKeyOEMCBZYADZZUFD-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.65
Rot. Bonds6

About N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride

N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride (PubChem CID 90675330) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride
PubChem CID90675330
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC NameN-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride
SMILESCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C24H23N3O3S.ClH/c1-3-8-23(28)27(31(2,29)30)18-15-13-17(14-16-18)25-24-19-9-4-6-11-21(19)26-22-12-7-5-10-20(22)24;/h4-7,9-16H,3,8H2,1-2H3,(H,25,26);1H
InChIKeyOEMCBZYADZZUFD-UHFFFAOYSA-N
XLogP5.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride (CID 90675330) is N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride is CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O.Cl.
What is the InChIKey of N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride?
The InChIKey is OEMCBZYADZZUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S.ClH/c1-3-8-23(28)27(31(2,29)30)18-15-13-17(14-16-18)25-24-19-9-4-6-11-21(19)26-22-12-7-5-10-20(22)24;/h4-7,9-16H,3,8H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride?
N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride has a molecular weight of 469.99 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 90675330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).