N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide

C8H9Cl2N5O2S — CID 58285343

IUPACN-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C8H9Cl2N5O2S/c1-18(16,17)12-2-3-15-4-11-5-6(9)13-8(10)14-7(5)15/h4,12H,2-3H2,1H3
InChIKeyJMNAGBAOJLUAFL-UHFFFAOYSA-N
MW310.17 g/mol
LogP0.68
Rot. Bonds4

About N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide

N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide (PubChem CID 58285343) has the molecular formula C8H9Cl2N5O2S and a molecular weight of 310.17 g/mol. Its IUPAC name is N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide
PubChem CID58285343
Molecular FormulaC8H9Cl2N5O2S
Molecular Weight310.17 g/mol
Exact Mass308.99
IUPAC NameN-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C8H9Cl2N5O2S/c1-18(16,17)12-2-3-15-4-11-5-6(9)13-8(10)14-7(5)15/h4,12H,2-3H2,1H3
InChIKeyJMNAGBAOJLUAFL-UHFFFAOYSA-N
XLogP0.68
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide (CID 58285343) is N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide is CS(=O)(=O)NCCn1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide?
The InChIKey is JMNAGBAOJLUAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N5O2S/c1-18(16,17)12-2-3-15-4-11-5-6(9)13-8(10)14-7(5)15/h4,12H,2-3H2,1H3.
What are the key properties of N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide?
N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide has a molecular weight of 310.17 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloropurin-9-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 58285343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).