2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile

C12H13FN2O3S — CID 103871431

IUPAC2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCN(S(=O)(=O)c2cccc(F)c2C#N)C1
InChIInChI=1S/C12H13FN2O3S/c1-12(16)5-6-15(8-12)19(17,18)11-4-2-3-10(13)9(11)7-14/h2-4,16H,5-6,8H2,1H3
InChIKeyQAMOTEONWPKQEN-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.84
Rot. Bonds2

About 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile

2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 103871431) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID103871431
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1(O)CCN(S(=O)(=O)c2cccc(F)c2C#N)C1
InChIInChI=1S/C12H13FN2O3S/c1-12(16)5-6-15(8-12)19(17,18)11-4-2-3-10(13)9(11)7-14/h2-4,16H,5-6,8H2,1H3
InChIKeyQAMOTEONWPKQEN-UHFFFAOYSA-N
XLogP0.84
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871460
1-(2,3-dichlorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103333
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
1-(2-chloro-6-fluorophenyl)sulfonyl-3-methylpiperidin-3-ol
CID 75508944
2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 128992465
2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 103835705
1-(2-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 110097934

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 103871431) is 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile is CC1(O)CCN(S(=O)(=O)c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is QAMOTEONWPKQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-12(16)5-6-15(8-12)19(17,18)11-4-2-3-10(13)9(11)7-14/h2-4,16H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 284.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 103871431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).