2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

C16H18N6O5S — CID 3145052

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27)
InChIKeyGJLWZELVHXPTNQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP-1.60
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide (PubChem CID 3145052) has the molecular formula C16H18N6O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
PubChem CID3145052
Molecular FormulaC16H18N6O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27)
InChIKeyGJLWZELVHXPTNQ-UHFFFAOYSA-N
XLogP-1.60
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 34500300
N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide
CID 163833671
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide
CID 25390507
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]acetamide
CID 122274023
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide (CID 3145052) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The InChIKey is GJLWZELVHXPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide has a molecular weight of 406.42 g/mol, XLogP of -1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide is sourced from PubChem (CID 3145052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).