4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile

C22H24FN3O3S — CID 143369510

IUPAC4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile
SMILESC[C@@H]1CN(C2CCN(S(=O)(=O)c3ccc(-c4ccc(C#N)cc4)c(F)c3)C2)CCO1
InChIInChI=1S/C22H24FN3O3S/c1-16-14-25(10-11-29-16)19-8-9-26(15-19)30(27,28)20-6-7-21(22(23)12-20)18-4-2-17(13-24)3-5-18/h2-7,12,16,19H,8-11,14-15H2,1H3/t16-,19?/m1/s1
InChIKeyKWWRNBCUMJJRNK-VTBWFHPJSA-N
MW429.52 g/mol
LogP2.85
Rot. Bonds4

About 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile

4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile (PubChem CID 143369510) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile
PubChem CID143369510
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile
SMILESC[C@@H]1CN(C2CCN(S(=O)(=O)c3ccc(-c4ccc(C#N)cc4)c(F)c3)C2)CCO1
InChIInChI=1S/C22H24FN3O3S/c1-16-14-25(10-11-29-16)19-8-9-26(15-19)30(27,28)20-6-7-21(22(23)12-20)18-4-2-17(13-24)3-5-18/h2-7,12,16,19H,8-11,14-15H2,1H3/t16-,19?/m1/s1
InChIKeyKWWRNBCUMJJRNK-VTBWFHPJSA-N
XLogP2.85
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{4''-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-biphenyl-4-sulfonyl}-morpholine
CID 24886365
3,5-dimethyl-4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylmorpholine
CID 44254219
4-[[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510555
4-[[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]benzonitrile
CID 97510567
4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 68518091
4-cyano-N-[2-[7-[2-(2-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 68519132
4-cyano-N-[2-[7-[2-(3-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 68521878
4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 68522185
4-cyano-N-[2-[7-[2-(2,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 68522884
3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-3H-1,2-thiazole-4-carbonitrile
CID 176453894
4-cyano-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 45281404
4-Fluoro-2-[2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]sulfonylbenzonitrile
CID 58877953

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile (CID 143369510) is 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile is C[C@@H]1CN(C2CCN(S(=O)(=O)c3ccc(-c4ccc(C#N)cc4)c(F)c3)C2)CCO1.
What is the InChIKey of 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
The InChIKey is KWWRNBCUMJJRNK-VTBWFHPJSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-16-14-25(10-11-29-16)19-8-9-26(15-19)30(27,28)20-6-7-21(22(23)12-20)18-4-2-17(13-24)3-5-18/h2-7,12,16,19H,8-11,14-15H2,1H3/t16-,19?/m1/s1.
What are the key properties of 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile?
4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile has a molecular weight of 429.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[3-[(2R)-2-methylmorpholin-4-yl]pyrrolidin-1-yl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 143369510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).