2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine

C10H16BrN3O3S — CID 81211437

IUPAC2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C10H16BrN3O3S/c1-8-7-17-9(3-11)5-14(8)18(15,16)10-4-12-13(2)6-10/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyADECACXKINIYDQ-UHFFFAOYSA-N
MW338.23 g/mol
LogP0.59
Rot. Bonds3

About 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine

2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine (PubChem CID 81211437) has the molecular formula C10H16BrN3O3S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
PubChem CID81211437
Molecular FormulaC10H16BrN3O3S
Molecular Weight338.23 g/mol
Exact Mass337.01
IUPAC Name2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C10H16BrN3O3S/c1-8-7-17-9(3-11)5-14(8)18(15,16)10-4-12-13(2)6-10/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyADECACXKINIYDQ-UHFFFAOYSA-N
XLogP0.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.59
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)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
The IUPAC name of 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine (CID 81211437) is 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
The canonical SMILES for 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine is CC1COC(CBr)CN1S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
The InChIKey is ADECACXKINIYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3S/c1-8-7-17-9(3-11)5-14(8)18(15,16)10-4-12-13(2)6-10/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine has a molecular weight of 338.23 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-methyl-4-(1-methylpyrazol-4-yl)sulfonylmorpholine is sourced from PubChem (CID 81211437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).