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

C20H24N6O5S — CID 55919558

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1)c(=O)n2C
InChIInChI=1S/C20H24N6O5S/c1-23-13-21-18-17(23)19(28)26(20(29)24(18)2)12-16(27)22-14-8-4-5-9-15(14)32(30,31)25-10-6-3-7-11-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,27)
InChIKeyRRCJDQACRFBRAZ-UHFFFAOYSA-N
MW460.52 g/mol
LogP0.25
Rot. Bonds5

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

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 55919558) has the molecular formula C20H24N6O5S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID55919558
Molecular FormulaC20H24N6O5S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1)c(=O)n2C
InChIInChI=1S/C20H24N6O5S/c1-23-13-21-18-17(23)19(28)26(20(29)24(18)2)12-16(27)22-14-8-4-5-9-15(14)32(30,31)25-10-6-3-7-11-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,27)
InChIKeyRRCJDQACRFBRAZ-UHFFFAOYSA-N
XLogP0.25
TPSA128.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide (CID 55919558) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide is Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is RRCJDQACRFBRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5S/c1-23-13-21-18-17(23)19(28)26(20(29)24(18)2)12-16(27)22-14-8-4-5-9-15(14)32(30,31)25-10-6-3-7-11-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,22,27).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 460.52 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 55919558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).