2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine

C12H20BrN3O3S — CID 102938081

IUPAC2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine
SMILESCCn1cc(S(=O)(=O)N2CC(C)OC(CBr)C2)nc1C
InChIInChI=1S/C12H20BrN3O3S/c1-4-15-8-12(14-10(15)3)20(17,18)16-6-9(2)19-11(5-13)7-16/h8-9,11H,4-7H2,1-3H3
InChIKeyKUTOWQWKXONYDT-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.38
Rot. Bonds4

About 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine

2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine (PubChem CID 102938081) has the molecular formula C12H20BrN3O3S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine
PubChem CID102938081
Molecular FormulaC12H20BrN3O3S
Molecular Weight366.28 g/mol
Exact Mass365.04
IUPAC Name2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine
SMILESCCn1cc(S(=O)(=O)N2CC(C)OC(CBr)C2)nc1C
InChIInChI=1S/C12H20BrN3O3S/c1-4-15-8-12(14-10(15)3)20(17,18)16-6-9(2)19-11(5-13)7-16/h8-9,11H,4-7H2,1-3H3
InChIKeyKUTOWQWKXONYDT-UHFFFAOYSA-N
XLogP1.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine (CID 102938081) is 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine is CCn1cc(S(=O)(=O)N2CC(C)OC(CBr)C2)nc1C.
What is the InChIKey of 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine?
The InChIKey is KUTOWQWKXONYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3S/c1-4-15-8-12(14-10(15)3)20(17,18)16-6-9(2)19-11(5-13)7-16/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine?
2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine has a molecular weight of 366.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylmorpholine is sourced from PubChem (CID 102938081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).