N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride

C27H29ClN4O4S — CID 90675348

IUPACN-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride
SMILESCCC(C)C(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C27H28N4O4S.ClH/c1-5-17(2)27(33)31(36(4,34)35)21-13-10-19(11-14-21)29-26-22-8-6-7-9-24(22)30-25-16-20(28-18(3)32)12-15-23(25)26;/h6-17H,5H2,1-4H3,(H,28,32)(H,29,30);1H
InChIKeyUZVMRIFAQSTGSD-UHFFFAOYSA-N
MW541.07 g/mol
LogP5.85
Rot. Bonds7

About N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride

N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride (PubChem CID 90675348) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride
PubChem CID90675348
Molecular FormulaC27H29ClN4O4S
Molecular Weight541.07 g/mol
Exact Mass540.16
IUPAC NameN-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride
SMILESCCC(C)C(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C27H28N4O4S.ClH/c1-5-17(2)27(33)31(36(4,34)35)21-13-10-19(11-14-21)29-26-22-8-6-7-9-24(22)30-25-16-20(28-18(3)32)12-15-23(25)26;/h6-17H,5H2,1-4H3,(H,28,32)(H,29,30);1H
InChIKeyUZVMRIFAQSTGSD-UHFFFAOYSA-N
XLogP5.85
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[4-(acridin-9-ylamino)phenyl]-N-methylsulfonylbutanamide;hydrochloride
CID 90675330
N-[4-[(3-aminoacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide;hydrobromide
CID 90675353
N-[4-(acridin-9-ylamino)phenyl]-2,2-dimethyl-N-methylsulfonylpropanamide;hydrochloride
CID 90675349
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
N-[1-[4-(methanesulfonamido)anilino]acridin-3-yl]acetamide
CID 20976146
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
N-[9-(4-bromoanilino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 163184703
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
CID 18962402
N-[4-(4-phenylquinazolin-2-yl)phenyl]acetamide
CID 4523406
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 177371668
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride (CID 90675348) is N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride is CCC(C)C(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1)S(C)(=O)=O.Cl.
What is the InChIKey of N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride?
The InChIKey is UZVMRIFAQSTGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S.ClH/c1-5-17(2)27(33)31(36(4,34)35)21-13-10-19(11-14-21)29-26-22-8-6-7-9-24(22)30-25-16-20(28-18(3)32)12-15-23(25)26;/h6-17H,5H2,1-4H3,(H,28,32)(H,29,30);1H.
What are the key properties of N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride?
N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride has a molecular weight of 541.07 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-acetamidoacridin-9-yl)amino]phenyl]-2-methyl-N-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 90675348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).