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

C27H25N5O4S — CID 142577823

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25N5O4S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-37(35,36)23-14-12-22(13-15-23)21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
InChIKeyVISIOSHEOWMFAE-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.10
Rot. Bonds8

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

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide (PubChem CID 142577823) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
PubChem CID142577823
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25N5O4S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-37(35,36)23-14-12-22(13-15-23)21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
InChIKeyVISIOSHEOWMFAE-UHFFFAOYSA-N
XLogP3.10
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 155356344
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
3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356453
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
CID 142577814
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
CID 70421078
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
N-benzyl-4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonamide
CID 11690712
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide (CID 142577823) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide?
The InChIKey is VISIOSHEOWMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-37(35,36)23-14-12-22(13-15-23)21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34).
What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide has a molecular weight of 515.60 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 142577823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).