4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile

C11H10BrFN2O3S — CID 71991266

IUPAC4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile
SMILESN#CC1COCCN1S(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFN2O3S/c12-10-5-9(1-2-11(10)13)19(16,17)15-3-4-18-7-8(15)6-14/h1-2,5,8H,3-4,7H2
InChIKeyORVCKHDVJVLWGM-UHFFFAOYSA-N
MW349.18 g/mol
LogP1.50
Rot. Bonds2

About 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile

4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile (PubChem CID 71991266) has the molecular formula C11H10BrFN2O3S and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile
PubChem CID71991266
Molecular FormulaC11H10BrFN2O3S
Molecular Weight349.18 g/mol
Exact Mass347.96
IUPAC Name4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile
SMILESN#CC1COCCN1S(=O)(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFN2O3S/c12-10-5-9(1-2-11(10)13)19(16,17)15-3-4-18-7-8(15)6-14/h1-2,5,8H,3-4,7H2
InChIKeyORVCKHDVJVLWGM-UHFFFAOYSA-N
XLogP1.50
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile (CID 71991266) is 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile is N#CC1COCCN1S(=O)(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile?
The InChIKey is ORVCKHDVJVLWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O3S/c12-10-5-9(1-2-11(10)13)19(16,17)15-3-4-18-7-8(15)6-14/h1-2,5,8H,3-4,7H2.
What are the key properties of 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile?
4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile has a molecular weight of 349.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)sulfonylmorpholine-3-carbonitrile is sourced from PubChem (CID 71991266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).