3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride

C11H13ClFN3O3S — CID 166283467

IUPAC3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
SMILESCc1cc(Cl)nc(C(=O)NCC2CN(S(=O)(=O)F)C2)c1
InChIInChI=1S/C11H13ClFN3O3S/c1-7-2-9(15-10(12)3-7)11(17)14-4-8-5-16(6-8)20(13,18)19/h2-3,8H,4-6H2,1H3,(H,14,17)
InChIKeyJUDLIKQWGUIAPI-UHFFFAOYSA-N
MW321.76 g/mol
LogP0.92
Rot. Bonds4

About 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride

3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride (PubChem CID 166283467) has the molecular formula C11H13ClFN3O3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
PubChem CID166283467
Molecular FormulaC11H13ClFN3O3S
Molecular Weight321.76 g/mol
Exact Mass321.04
IUPAC Name3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride
SMILESCc1cc(Cl)nc(C(=O)NCC2CN(S(=O)(=O)F)C2)c1
InChIInChI=1S/C11H13ClFN3O3S/c1-7-2-9(15-10(12)3-7)11(17)14-4-8-5-16(6-8)20(13,18)19/h2-3,8H,4-6H2,1H3,(H,14,17)
InChIKeyJUDLIKQWGUIAPI-UHFFFAOYSA-N
XLogP0.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
The IUPAC name of 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride (CID 166283467) is 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride.
What is the SMILES notation for 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
The canonical SMILES for 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride is Cc1cc(Cl)nc(C(=O)NCC2CN(S(=O)(=O)F)C2)c1.
What is the InChIKey of 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
The InChIKey is JUDLIKQWGUIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O3S/c1-7-2-9(15-10(12)3-7)11(17)14-4-8-5-16(6-8)20(13,18)19/h2-3,8H,4-6H2,1H3,(H,14,17).
What are the key properties of 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride?
3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride has a molecular weight of 321.76 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-4-methylpyridine-2-carbonyl)amino]methyl]azetidine-1-sulfonyl fluoride is sourced from PubChem (CID 166283467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).