N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide

C9H11BrN2O4S — CID 156693422

IUPACN-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Br)cnc1OCC1CO1
InChIInChI=1S/C9H11BrN2O4S/c1-17(13,14)12-8-2-6(10)3-11-9(8)16-5-7-4-15-7/h2-3,7,12H,4-5H2,1H3
InChIKeyYYJNXPJPHDYEGA-UHFFFAOYSA-N
MW323.17 g/mol
LogP0.99
Rot. Bonds5

About N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide

N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide (PubChem CID 156693422) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
PubChem CID156693422
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC NameN-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Br)cnc1OCC1CO1
InChIInChI=1S/C9H11BrN2O4S/c1-17(13,14)12-8-2-6(10)3-11-9(8)16-5-7-4-15-7/h2-3,7,12H,4-5H2,1H3
InChIKeyYYJNXPJPHDYEGA-UHFFFAOYSA-N
XLogP0.99
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide (CID 156693422) is N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(Br)cnc1OCC1CO1.
What is the InChIKey of N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
The InChIKey is YYJNXPJPHDYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c1-17(13,14)12-8-2-6(10)3-11-9(8)16-5-7-4-15-7/h2-3,7,12H,4-5H2,1H3.
What are the key properties of N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide has a molecular weight of 323.17 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 156693422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).