2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide

C23H24N6O6S — CID 4683977

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc2C)cc1
InChIInChI=1S/C23H24N6O6S/c1-14-5-6-16(11-18(14)36(33,34)26-15-7-9-17(35-4)10-8-15)25-19(30)12-29-13-24-21-20(29)22(31)28(3)23(32)27(21)2/h5-11,13,26H,12H2,1-4H3,(H,25,30)
InChIKeyPNLVXTUTMBHOGP-UHFFFAOYSA-N
MW512.55 g/mol
LogP1.19
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide (PubChem CID 4683977) has the molecular formula C23H24N6O6S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
PubChem CID4683977
Molecular FormulaC23H24N6O6S
Molecular Weight512.55 g/mol
Exact Mass512.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc2C)cc1
InChIInChI=1S/C23H24N6O6S/c1-14-5-6-16(11-18(14)36(33,34)26-15-7-9-17(35-4)10-8-15)25-19(30)12-29-13-24-21-20(29)22(31)28(3)23(32)27(21)2/h5-11,13,26H,12H2,1-4H3,(H,25,30)
InChIKeyPNLVXTUTMBHOGP-UHFFFAOYSA-N
XLogP1.19
TPSA146.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide with MolForge

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Related Compounds

8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
N-[1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-8-yl]-4-methoxybenzenesulfonamide
CID 9985391
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
1-[4-[7-(3-Fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]-3-methylurea
CID 56683419
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylmethoxybenzenesulfonamide
CID 142577824
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenoxybenzenesulfonamide
CID 142577846
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-methoxybenzenesulfonamide
CID 145981836
1-Benzyl-3-(4-methoxyphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 631549
9-(4-methoxyphenyl)-1,7-dimethyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 663525

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide (CID 4683977) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc2C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
The InChIKey is PNLVXTUTMBHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O6S/c1-14-5-6-16(11-18(14)36(33,34)26-15-7-9-17(35-4)10-8-15)25-19(30)12-29-13-24-21-20(29)22(31)28(3)23(32)27(21)2/h5-11,13,26H,12H2,1-4H3,(H,25,30).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide has a molecular weight of 512.55 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide is sourced from PubChem (CID 4683977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).