3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide

C16H18N6O5S — CID 25390507

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C)c1=O
InChIInChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)7-6-12(23)19-10-4-3-5-11(8-10)28(17,26)27/h3-5,8-9H,6-7H2,1-2H3,(H,19,23)(H2,17,26,27)
InChIKeyYBPJYLGTNNMWNG-UHFFFAOYSA-N
MW406.42 g/mol
LogP-0.89
Rot. Bonds5

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide (PubChem CID 25390507) has the molecular formula C16H18N6O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide
PubChem CID25390507
Molecular FormulaC16H18N6O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide
SMILESCn1c(=O)c2c(ncn2CCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C)c1=O
InChIInChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)7-6-12(23)19-10-4-3-5-11(8-10)28(17,26)27/h3-5,8-9H,6-7H2,1-2H3,(H,19,23)(H2,17,26,27)
InChIKeyYBPJYLGTNNMWNG-UHFFFAOYSA-N
XLogP-0.89
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 ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide (CID 25390507) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide is Cn1c(=O)c2c(ncn2CCC(=O)Nc2cccc(S(N)(=O)=O)c2)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is YBPJYLGTNNMWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)7-6-12(23)19-10-4-3-5-11(8-10)28(17,26)27/h3-5,8-9H,6-7H2,1-2H3,(H,19,23)(H2,17,26,27).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 406.42 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 25390507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).