4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile

C11H11BrFN3O3S — CID 116530479

IUPAC4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile
SMILESN#CC1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCO1
InChIInChI=1S/C11H11BrFN3O3S/c12-8-3-9(13)11(4-10(8)15)20(17,18)16-1-2-19-7(5-14)6-16/h3-4,7H,1-2,6,15H2
InChIKeyGIDDLMIAAXREBQ-UHFFFAOYSA-N
MW364.20 g/mol
LogP1.08
Rot. Bonds2

About 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile

4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile (PubChem CID 116530479) has the molecular formula C11H11BrFN3O3S and a molecular weight of 364.20 g/mol. Its IUPAC name is 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile
PubChem CID116530479
Molecular FormulaC11H11BrFN3O3S
Molecular Weight364.20 g/mol
Exact Mass362.97
IUPAC Name4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile
SMILESN#CC1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCO1
InChIInChI=1S/C11H11BrFN3O3S/c12-8-3-9(13)11(4-10(8)15)20(17,18)16-1-2-19-7(5-14)6-16/h3-4,7H,1-2,6,15H2
InChIKeyGIDDLMIAAXREBQ-UHFFFAOYSA-N
XLogP1.08
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile?
The IUPAC name of 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile (CID 116530479) is 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile.
What is the SMILES notation for 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile?
The canonical SMILES for 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile is N#CC1CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCO1.
What is the InChIKey of 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile?
The InChIKey is GIDDLMIAAXREBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O3S/c12-8-3-9(13)11(4-10(8)15)20(17,18)16-1-2-19-7(5-14)6-16/h3-4,7H,1-2,6,15H2.
What are the key properties of 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile?
4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile has a molecular weight of 364.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-bromo-2-fluorophenyl)sulfonylmorpholine-2-carbonitrile is sourced from PubChem (CID 116530479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).