N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide

C8H11BrN2O4S2 — CID 123868212

IUPACN-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide
SMILESCc1cnc(Br)cc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C8H11BrN2O4S2/c1-6-5-10-8(9)4-7(6)11(16(2,12)13)17(3,14)15/h4-5H,1-3H3
InChIKeyLXXFLVOSQZDRIC-UHFFFAOYSA-N
MW343.22 g/mol
LogP0.88
Rot. Bonds3

About N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide

N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide (PubChem CID 123868212) has the molecular formula C8H11BrN2O4S2 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide
PubChem CID123868212
Molecular FormulaC8H11BrN2O4S2
Molecular Weight343.22 g/mol
Exact Mass341.93
IUPAC NameN-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide
SMILESCc1cnc(Br)cc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C8H11BrN2O4S2/c1-6-5-10-8(9)4-7(6)11(16(2,12)13)17(3,14)15/h4-5H,1-3H3
InChIKeyLXXFLVOSQZDRIC-UHFFFAOYSA-N
XLogP0.88
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide (CID 123868212) is N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide is Cc1cnc(Br)cc1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide?
The InChIKey is LXXFLVOSQZDRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O4S2/c1-6-5-10-8(9)4-7(6)11(16(2,12)13)17(3,14)15/h4-5H,1-3H3.
What are the key properties of N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide?
N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide has a molecular weight of 343.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methyl-4-pyridinyl)-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 123868212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).