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

C28H27N5O5S — CID 142577824

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H27N5O5S/c1-2-32-19-29-26-25(32)27(34)31-28(35)33(26)17-21-10-8-20(9-11-21)16-30-39(36,37)24-14-12-23(13-15-24)38-18-22-6-4-3-5-7-22/h3-15,19,30H,2,16-18H2,1H3,(H,31,34,35)
InChIKeyJLTIAQAYCYWZPJ-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.01
Rot. Bonds10

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

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide (PubChem CID 142577824) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide
PubChem CID142577824
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H27N5O5S/c1-2-32-19-29-26-25(32)27(34)31-28(35)33(26)17-21-10-8-20(9-11-21)16-30-39(36,37)24-14-12-23(13-15-24)38-18-22-6-4-3-5-7-22/h3-15,19,30H,2,16-18H2,1H3,(H,31,34,35)
InChIKeyJLTIAQAYCYWZPJ-UHFFFAOYSA-N
XLogP3.01
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide (CID 142577824) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide?
The InChIKey is JLTIAQAYCYWZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-2-32-19-29-26-25(32)27(34)31-28(35)33(26)17-21-10-8-20(9-11-21)16-30-39(36,37)24-14-12-23(13-15-24)38-18-22-6-4-3-5-7-22/h3-15,19,30H,2,16-18H2,1H3,(H,31,34,35).
What are the key properties of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide has a molecular weight of 545.62 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 142577824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).