3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C13H14F2N2O3S — CID 110019041

IUPAC3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)c2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C13H14F2N2O3S/c1-8(18)10-2-3-17(7-10)21(19,20)13-11(14)4-9(6-16)5-12(13)15/h4-5,8,10,18H,2-3,7H2,1H3
InChIKeyDZOSBASNOWAEOT-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.23
Rot. Bonds3

About 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 110019041) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID110019041
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)c2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C13H14F2N2O3S/c1-8(18)10-2-3-17(7-10)21(19,20)13-11(14)4-9(6-16)5-12(13)15/h4-5,8,10,18H,2-3,7H2,1H3
InChIKeyDZOSBASNOWAEOT-UHFFFAOYSA-N
XLogP1.23
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
2-[(3S)-1-(4-cyano-2,6-difluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 166279535
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 115964792
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965106
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103990794
1-[1-(2-amino-4,6-dibromophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964810
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
CID 167767086
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 103990791
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 115966566
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 112626701

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 110019041) is 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is CC(O)C1CCN(S(=O)(=O)c2c(F)cc(C#N)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is DZOSBASNOWAEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-8(18)10-2-3-17(7-10)21(19,20)13-11(14)4-9(6-16)5-12(13)15/h4-5,8,10,18H,2-3,7H2,1H3.
What are the key properties of 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 316.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110019041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).