2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile

C13H15FN2O2S — CID 79036980

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
SMILESCC1CN(S(=O)(=O)c2cccc(F)c2C#N)CC1C
InChIInChI=1S/C13H15FN2O2S/c1-9-7-16(8-10(9)2)19(17,18)13-5-3-4-12(14)11(13)6-15/h3-5,9-10H,7-8H2,1-2H3
InChIKeyYVCUVMNLRYQAHJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.97
Rot. Bonds2

About 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile (PubChem CID 79036980) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
PubChem CID79036980
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
SMILESCC1CN(S(=O)(=O)c2cccc(F)c2C#N)CC1C
InChIInChI=1S/C13H15FN2O2S/c1-9-7-16(8-10(9)2)19(17,18)13-5-3-4-12(14)11(13)6-15/h3-5,9-10H,7-8H2,1-2H3
InChIKeyYVCUVMNLRYQAHJ-UHFFFAOYSA-N
XLogP1.97
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N,N-dimethylbenzenesulfonamide
CID 697873
2-(Piperidine-1-sulfonyl)benzonitrile
CID 698002
2-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 30325767
2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 47093254
2-cyano-N-ethyl-3-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 71997675
2-cyano-N-(cyclopropylmethyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 72006507
2-cyano-N,N-diethyl-4-(trifluoromethyl)benzenesulfonamide
CID 72006510
2-cyano-N-ethyl-3-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 75373180
3-Fluoro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 89797961
4-Fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonitrile
CID 86093212
3-Fluoro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 86238190
6-Fluoro-7-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]hept-6-ene
CID 102259528

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile (CID 79036980) is 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile is CC1CN(S(=O)(=O)c2cccc(F)c2C#N)CC1C.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile?
The InChIKey is YVCUVMNLRYQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-9-7-16(8-10(9)2)19(17,18)13-5-3-4-12(14)11(13)6-15/h3-5,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile?
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile is sourced from PubChem (CID 79036980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).