N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide

C13H21N5O4S — CID 91948077

IUPACN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H21N5O4S/c1-4-5-8-23(21,22)14-7-6-9-15-10-11(16-9)17(2)13(20)18(3)12(10)19/h14H,4-8H2,1-3H3,(H,15,16)
InChIKeyUAUYZSWCTMOYHN-UHFFFAOYSA-N
MW343.41 g/mol
LogP-0.78
Rot. Bonds7

About N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide

N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide (PubChem CID 91948077) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
PubChem CID91948077
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC NameN-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H21N5O4S/c1-4-5-8-23(21,22)14-7-6-9-15-10-11(16-9)17(2)13(20)18(3)12(10)19/h14H,4-8H2,1-3H3,(H,15,16)
InChIKeyUAUYZSWCTMOYHN-UHFFFAOYSA-N
XLogP-0.78
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
CID 91948075
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-4-ethylbenzenesulfonamide
CID 91948094
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948374
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91948089
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
CID 14920513

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide (CID 91948077) is N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide?
The InChIKey is UAUYZSWCTMOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-4-5-8-23(21,22)14-7-6-9-15-10-11(16-9)17(2)13(20)18(3)12(10)19/h14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide?
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide has a molecular weight of 343.41 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 91948077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).