5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile

C19H19FN2O2S — CID 136546224

IUPAC5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CC(c2ccccc2)CN1S(=O)(=O)Cc1ccc(F)cc1C#N
InChIInChI=1S/C19H19FN2O2S/c1-14-9-18(15-5-3-2-4-6-15)12-22(14)25(23,24)13-16-7-8-19(20)10-17(16)11-21/h2-8,10,14,18H,9,12-13H2,1H3
InChIKeyNMLAYRLSBPWGQK-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.41
Rot. Bonds4

About 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile

5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 136546224) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID136546224
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CC(c2ccccc2)CN1S(=O)(=O)Cc1ccc(F)cc1C#N
InChIInChI=1S/C19H19FN2O2S/c1-14-9-18(15-5-3-2-4-6-15)12-22(14)25(23,24)13-16-7-8-19(20)10-17(16)11-21/h2-8,10,14,18H,9,12-13H2,1H3
InChIKeyNMLAYRLSBPWGQK-UHFFFAOYSA-N
XLogP3.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-ethylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11689802
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-methylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11696657
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-isopropylpyrrolidin-3-yl)propane-2-sulfonamide
CID 52949797
(3S*,4R*)-1-(benzylsulfonyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine
CID 70745424
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-2-phenylpyrrolidine
CID 32681534
1-(Benzylsulfonyl)-2-(2-fluorophenyl)pyrrolidine
CID 45924437
1-(Benzylsulfonyl)-2-(4-fluorophenyl)pyrrolidine
CID 45924477
2-(3-Fluorophenyl)-1-phenylmethanesulfonylpyrrolidine
CID 50747115
3-Phenyl-1-((4-(trifluoromethyl)benzyl)sulfonyl)pyrrolidine
CID 71796435
2-[2-(1,2,3,4-Tetrahydronaphthalen-1-yl)pyrrolidin-1-yl]ethanesulfonamide
CID 84585850
(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 136582404
1-[[(2S)-2-(4-fluoro-2-methylphenyl)pyrrolidin-1-yl]sulfonylmethyl]cyclopentane-1-carbonitrile
CID 164643082

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile (CID 136546224) is 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile is CC1CC(c2ccccc2)CN1S(=O)(=O)Cc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is NMLAYRLSBPWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-14-9-18(15-5-3-2-4-6-15)12-22(14)25(23,24)13-16-7-8-19(20)10-17(16)11-21/h2-8,10,14,18H,9,12-13H2,1H3.
What are the key properties of 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile?
5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 358.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 136546224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).