N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide

C23H23BrN4O3S — CID 90675353

IUPACN-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide
SMILESBr.CCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1)S(C)(=O)=O
InChIInChI=1S/C23H22N4O3S.BrH/c1-3-22(28)27(31(2,29)30)17-11-9-16(10-12-17)25-23-18-6-4-5-7-20(18)26-21-14-15(24)8-13-19(21)23;/h4-14H,3,24H2,1-2H3,(H,25,26);1H
InChIKeyCDDQOSRGSSBXQF-UHFFFAOYSA-N
MW515.43 g/mol
LogP4.99
Rot. Bonds5

About N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide

N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide (PubChem CID 90675353) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide.

Molecular Properties

Compound NameN-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide
PubChem CID90675353
Molecular FormulaC23H23BrN4O3S
Molecular Weight515.43 g/mol
Exact Mass514.07
IUPAC NameN-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide
SMILESBr.CCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1)S(C)(=O)=O
InChIInChI=1S/C23H22N4O3S.BrH/c1-3-22(28)27(31(2,29)30)17-11-9-16(10-12-17)25-23-18-6-4-5-7-20(18)26-21-14-15(24)8-13-19(21)23;/h4-14H,3,24H2,1-2H3,(H,25,26);1H
InChIKeyCDDQOSRGSSBXQF-UHFFFAOYSA-N
XLogP4.99
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride
CID 90675330
N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride
CID 90675348
N-[4-(acridin-9-ylamino)phenyl]-2,2-dimethyl-N-methylsulfonylpropanamide;hydrochloride
CID 90675349
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
9-[4-[3-(diaminomethylideneamino)propylsulfonylamino]anilino]-N-hydroxyacridin-3-amine oxide
CID 21157256
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 177371668
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
N-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]-2-aminoacetamide;hydrochloride
CID 90678372
2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid
CID 110435373
4-(acridin-9-ylamino)benzaldehyde
CID 125465000

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide?
The IUPAC name of N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide (CID 90675353) is N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide.
What is the SMILES notation for N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide?
The canonical SMILES for N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide is Br.CCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide?
The InChIKey is CDDQOSRGSSBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S.BrH/c1-3-22(28)27(31(2,29)30)17-11-9-16(10-12-17)25-23-18-6-4-5-7-20(18)26-21-14-15(24)8-13-19(21)23;/h4-14H,3,24H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide?
N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide has a molecular weight of 515.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide is sourced from PubChem (CID 90675353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).