4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C26H22ClN5O3S — CID 5270854

IUPAC4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1
InChIInChI=1S/C26H22ClN5O3S/c1-15-12-16(2)29-26(28-15)32-36(33,34)20-8-5-18(6-9-20)30-25-21-10-4-17(27)13-24(21)31-23-11-7-19(35-3)14-22(23)25/h4-14H,1-3H3,(H,30,31)(H,28,29,32)
InChIKeyPYRONDXYOXZGPF-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.00
Rot. Bonds6

About 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 5270854) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID5270854
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1
InChIInChI=1S/C26H22ClN5O3S/c1-15-12-16(2)29-26(28-15)32-36(33,34)20-8-5-18(6-9-20)30-25-21-10-4-17(27)13-24(21)31-23-11-7-19(35-3)14-22(23)25/h4-14H,1-3H3,(H,30,31)(H,28,29,32)
InChIKeyPYRONDXYOXZGPF-UHFFFAOYSA-N
XLogP6.00
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
CID 56666124
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
CID 127037354
N-hydroxy-7-methoxy-9-[4-(pyrimidin-2-ylsulfamoyl)anilino]acridin-3-amine oxide
CID 21143751
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 46186895
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-ethylphenol
CID 155402944
[(Z)-[amino-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]methylidene]amino]urea
CID 11821083
4-chloro-N-[4-[(2-chloroacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036798
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol
CID 90671328
9-(benzenesulfonyl)-6-chloro-2-methoxyacridine
CID 11417730

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 5270854) is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1.
What is the InChIKey of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is PYRONDXYOXZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-15-12-16(2)29-26(28-15)32-36(33,34)20-8-5-18(6-9-20)30-25-21-10-4-17(27)13-24(21)31-23-11-7-19(35-3)14-22(23)25/h4-14H,1-3H3,(H,30,31)(H,28,29,32).
What are the key properties of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 520.01 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 5270854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).