4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide

C22H23ClN6O4S — CID 4874759

IUPAC4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
SMILESCn1c(=O)c2c(nc(NCCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H23ClN6O4S/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-3-7-16(23)8-4-15)21(26-19)25-12-11-14-5-9-17(10-6-14)34(24,32)33/h3-10H,11-13H2,1-2H3,(H,25,26)(H2,24,32,33)
InChIKeyAKXUPFVMSHJNMH-UHFFFAOYSA-N
MW502.98 g/mol
LogP1.44
Rot. Bonds7

About 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide

4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide (PubChem CID 4874759) has the molecular formula C22H23ClN6O4S and a molecular weight of 502.98 g/mol. Its IUPAC name is 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
PubChem CID4874759
Molecular FormulaC22H23ClN6O4S
Molecular Weight502.98 g/mol
Exact Mass502.12
IUPAC Name4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
SMILESCn1c(=O)c2c(nc(NCCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H23ClN6O4S/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-3-7-16(23)8-4-15)21(26-19)25-12-11-14-5-9-17(10-6-14)34(24,32)33/h3-10H,11-13H2,1-2H3,(H,25,26)(H2,24,32,33)
InChIKeyAKXUPFVMSHJNMH-UHFFFAOYSA-N
XLogP1.44
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
N-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]cyclobutanecarboxamide
CID 43814402
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylbutylamino)purine-2,6-dione
CID 3755457
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide (CID 4874759) is 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide is Cn1c(=O)c2c(nc(NCCc3ccc(S(N)(=O)=O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is AKXUPFVMSHJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4S/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-3-7-16(23)8-4-15)21(26-19)25-12-11-14-5-9-17(10-6-14)34(24,32)33/h3-10H,11-13H2,1-2H3,(H,25,26)(H2,24,32,33).
What are the key properties of 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 502.98 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4874759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).