N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C20H26N6O5S — CID 55726478

IUPACN-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCCS(=O)(=O)NCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H26N6O5S/c1-24-18-17(19(28)25(2)20(24)29)26(14-22-18)11-6-9-16(27)21-10-12-32(30,31)23-13-15-7-4-3-5-8-15/h3-5,7-8,14,23H,6,9-13H2,1-2H3,(H,21,27)
InChIKeyYHXSSILZOPMPDG-UHFFFAOYSA-N
MW462.53 g/mol
LogP-0.55
Rot. Bonds10

About N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55726478) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55726478
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC NameN-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)NCCS(=O)(=O)NCc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H26N6O5S/c1-24-18-17(19(28)25(2)20(24)29)26(14-22-18)11-6-9-16(27)21-10-12-32(30,31)23-13-15-7-4-3-5-8-15/h3-5,7-8,14,23H,6,9-13H2,1-2H3,(H,21,27)
InChIKeyYHXSSILZOPMPDG-UHFFFAOYSA-N
XLogP-0.55
TPSA137.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54479343
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55726478) is N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)NCCS(=O)(=O)NCc2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is YHXSSILZOPMPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5S/c1-24-18-17(19(28)25(2)20(24)29)26(14-22-18)11-6-9-16(27)21-10-12-32(30,31)23-13-15-7-4-3-5-8-15/h3-5,7-8,14,23H,6,9-13H2,1-2H3,(H,21,27).
What are the key properties of N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 462.53 g/mol, XLogP of -0.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55726478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).