4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile

C18H16F2N2O2S — CID 143369599

IUPAC4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile
SMILESC[C@@H]1CCN(S(=O)(=O)c2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1
InChIInChI=1S/C18H16F2N2O2S/c1-12-6-7-22(11-12)25(23,24)18-16(19)8-15(9-17(18)20)14-4-2-13(10-21)3-5-14/h2-5,8-9,12H,6-7,11H2,1H3/t12-/m1/s1
InChIKeyMODFCGFLNLCJET-GFCCVEGCSA-N
MW362.40 g/mol
LogP3.53
Rot. Bonds3

About 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile

4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile (PubChem CID 143369599) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile
PubChem CID143369599
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC Name4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile
SMILESC[C@@H]1CCN(S(=O)(=O)c2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1
InChIInChI=1S/C18H16F2N2O2S/c1-12-6-7-22(11-12)25(23,24)18-16(19)8-15(9-17(18)20)14-4-2-13(10-21)3-5-14/h2-5,8-9,12H,6-7,11H2,1H3/t12-/m1/s1
InChIKeyMODFCGFLNLCJET-GFCCVEGCSA-N
XLogP3.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile (CID 143369599) is 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile is C[C@@H]1CCN(S(=O)(=O)c2c(F)cc(-c3ccc(C#N)cc3)cc2F)C1.
What is the InChIKey of 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
The InChIKey is MODFCGFLNLCJET-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-12-6-7-22(11-12)25(23,24)18-16(19)8-15(9-17(18)20)14-4-2-13(10-21)3-5-14/h2-5,8-9,12H,6-7,11H2,1H3/t12-/m1/s1.
What are the key properties of 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile has a molecular weight of 362.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 143369599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).