N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide

C25H22N6O5S — CID 56673435

IUPACN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccccc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H22N6O5S/c1-29-23-21(24(32)30(2)25(29)33)31(18-9-11-19(36-3)12-10-18)22(27-23)16-13-17(15-26-14-16)28-37(34,35)20-7-5-4-6-8-20/h4-15,28H,1-3H3
InChIKeyHHWUVVLJFULGBW-UHFFFAOYSA-N
MW518.56 g/mol
LogP2.29
Rot. Bonds6

About N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide

N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 56673435) has the molecular formula C25H22N6O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID56673435
Molecular FormulaC25H22N6O5S
Molecular Weight518.56 g/mol
Exact Mass518.14
IUPAC NameN-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccccc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C25H22N6O5S/c1-29-23-21(24(32)30(2)25(29)33)31(18-9-11-19(36-3)12-10-18)22(27-23)16-13-17(15-26-14-16)28-37(34,35)20-7-5-4-6-8-20/h4-15,28H,1-3H3
InChIKeyHHWUVVLJFULGBW-UHFFFAOYSA-N
XLogP2.29
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-N-(2-morpholino ethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 141518981
8-(4-(4-(4-Methoxybenzyl)piperazine-1-sulfonyl)phenyl)-1-propyl-3,7-dihydropurine-2,6-dione
CID 44186717
8-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155525050
8-[4-[4-[(4-Fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155530257
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
3-amino-N-(4-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10006844
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 45277178
N-[4-[7-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 52920522
methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
CID 52920523
6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 141518989
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide
CID 142577824

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide (CID 56673435) is N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide is COc1ccc(-n2c(-c3cncc(NS(=O)(=O)c4ccccc4)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is HHWUVVLJFULGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5S/c1-29-23-21(24(32)30(2)25(29)33)31(18-9-11-19(36-3)12-10-18)22(27-23)16-13-17(15-26-14-16)28-37(34,35)20-7-5-4-6-8-20/h4-15,28H,1-3H3.
What are the key properties of N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide?
N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 518.56 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 56673435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).