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

C27H25N5O5S — CID 142577846

IUPACN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H25N5O5S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-38(35,36)23-14-12-22(13-15-23)37-21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
InChIKeySHKXMGOCDWRDSI-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.23
Rot. Bonds9

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

N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide (PubChem CID 142577846) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide
PubChem CID142577846
Molecular FormulaC27H25N5O5S
Molecular Weight531.59 g/mol
Exact Mass531.16
IUPAC NameN-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H25N5O5S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-38(35,36)23-14-12-22(13-15-23)37-21-6-4-3-5-7-21/h3-15,18,29H,2,16-17H2,1H3,(H,30,33,34)
InChIKeySHKXMGOCDWRDSI-UHFFFAOYSA-N
XLogP3.23
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide (CID 142577846) is N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide?
The InChIKey is SHKXMGOCDWRDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-2-31-18-28-25-24(31)26(33)30-27(34)32(25)17-20-10-8-19(9-11-20)16-29-38(35,36)23-14-12-22(13-15-23)37-21-6-4-3-5-7-21/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-phenoxybenzenesulfonamide?
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide has a molecular weight of 531.59 g/mol, XLogP of 3.23, 9 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-phenoxybenzenesulfonamide is sourced from PubChem (CID 142577846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).