4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile

C12H13FN2O3S — CID 71997279

IUPAC4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOCC2C#N)c(F)c1
InChIInChI=1S/C12H13FN2O3S/c1-9-2-3-12(11(13)6-9)19(16,17)15-4-5-18-8-10(15)7-14/h2-3,6,10H,4-5,8H2,1H3
InChIKeyXVOKESSLERBDPL-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.05
Rot. Bonds2

About 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile

4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile (PubChem CID 71997279) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
PubChem CID71997279
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOCC2C#N)c(F)c1
InChIInChI=1S/C12H13FN2O3S/c1-9-2-3-12(11(13)6-9)19(16,17)15-4-5-18-8-10(15)7-14/h2-3,6,10H,4-5,8H2,1H3
InChIKeyXVOKESSLERBDPL-UHFFFAOYSA-N
XLogP1.05
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile (CID 71997279) is 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile is Cc1ccc(S(=O)(=O)N2CCOCC2C#N)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
The InChIKey is XVOKESSLERBDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-9-2-3-12(11(13)6-9)19(16,17)15-4-5-18-8-10(15)7-14/h2-3,6,10H,4-5,8H2,1H3.
What are the key properties of 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)sulfonylmorpholine-3-carbonitrile is sourced from PubChem (CID 71997279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).