5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C13H15FN2O4S — CID 134378734

IUPAC5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@H](O)[C@@]1(O)CCN(S(=O)(=O)c2ccc(F)cc2C#N)C1
InChIInChI=1S/C13H15FN2O4S/c1-9(17)13(18)4-5-16(8-13)21(19,20)12-3-2-11(14)6-10(12)7-15/h2-3,6,9,17-18H,4-5,8H2,1H3/t9-,13+/m0/s1
InChIKeySUPIHWALWWIWET-TVQRCGJNSA-N
MW314.34 g/mol
LogP0.20
Rot. Bonds3

About 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile

5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134378734) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134378734
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@H](O)[C@@]1(O)CCN(S(=O)(=O)c2ccc(F)cc2C#N)C1
InChIInChI=1S/C13H15FN2O4S/c1-9(17)13(18)4-5-16(8-13)21(19,20)12-3-2-11(14)6-10(12)7-15/h2-3,6,9,17-18H,4-5,8H2,1H3/t9-,13+/m0/s1
InChIKeySUPIHWALWWIWET-TVQRCGJNSA-N
XLogP0.20
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134378734) is 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile is C[C@H](O)[C@@]1(O)CCN(S(=O)(=O)c2ccc(F)cc2C#N)C1.
What is the InChIKey of 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SUPIHWALWWIWET-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9(17)13(18)4-5-16(8-13)21(19,20)12-3-2-11(14)6-10(12)7-15/h2-3,6,9,17-18H,4-5,8H2,1H3/t9-,13+/m0/s1.
What are the key properties of 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 314.34 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3R)-3-hydroxy-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134378734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).