2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide

C16H17N5O5S — CID 26921772

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2S(C)(=O)=O)n(C)c1=O
InChIInChI=1S/C16H17N5O5S/c1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-6-4-5-7-11(10)27(3,25)26/h4-7,9H,8H2,1-3H3,(H,18,22)
InChIKeyZGZIWKOOODFVFV-UHFFFAOYSA-N
MW391.41 g/mol
LogP-0.52
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide (PubChem CID 26921772) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide
PubChem CID26921772
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2S(C)(=O)=O)n(C)c1=O
InChIInChI=1S/C16H17N5O5S/c1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-6-4-5-7-11(10)27(3,25)26/h4-7,9H,8H2,1-3H3,(H,18,22)
InChIKeyZGZIWKOOODFVFV-UHFFFAOYSA-N
XLogP-0.52
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide (CID 26921772) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2S(C)(=O)=O)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide?
The InChIKey is ZGZIWKOOODFVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-19-14-13(15(23)20(2)16(19)24)21(9-17-14)8-12(22)18-10-6-4-5-7-11(10)27(3,25)26/h4-7,9H,8H2,1-3H3,(H,18,22).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfonylphenyl)acetamide has a molecular weight of 391.41 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 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-(2-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 26921772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).