2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide

C21H25N7O4S — CID 155356344

IUPAC2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCCc1nc(S(=O)(=O)NCc2ccc(Cn3c(=O)[nH]c(=O)c4c3ncn4CC)cc2)cn1C
InChIInChI=1S/C21H25N7O4S/c1-4-16-24-17(12-26(16)3)33(31,32)23-10-14-6-8-15(9-7-14)11-28-19-18(20(29)25-21(28)30)27(5-2)13-22-19/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,25,29,30)
InChIKeyHADKBGMHBZTSNJ-UHFFFAOYSA-N
MW471.54 g/mol
LogP0.73
Rot. Bonds8

About 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide

2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 155356344) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID155356344
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCCc1nc(S(=O)(=O)NCc2ccc(Cn3c(=O)[nH]c(=O)c4c3ncn4CC)cc2)cn1C
InChIInChI=1S/C21H25N7O4S/c1-4-16-24-17(12-26(16)3)33(31,32)23-10-14-6-8-15(9-7-14)11-28-19-18(20(29)25-21(28)30)27(5-2)13-22-19/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,25,29,30)
InChIKeyHADKBGMHBZTSNJ-UHFFFAOYSA-N
XLogP0.73
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide with MolForge

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Related Compounds

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
CID 142577823
1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
CID 142577868
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonamide
CID 142577883
N-[3-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methylsulfamoyl]phenyl]acetamide
CID 142577864
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
CID 142577822
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
CID 142577814
3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356453
3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356459
7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione
CID 155356450
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
CID 70394706
CID 70394706
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
CID 70421078

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide (CID 155356344) is 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide is CCc1nc(S(=O)(=O)NCc2ccc(Cn3c(=O)[nH]c(=O)c4c3ncn4CC)cc2)cn1C.
What is the InChIKey of 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HADKBGMHBZTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-4-16-24-17(12-26(16)3)33(31,32)23-10-14-6-8-15(9-7-14)11-28-19-18(20(29)25-21(28)30)27(5-2)13-22-19/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,25,29,30).
What are the key properties of 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 471.54 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 155356344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).