4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile

C13H15FN2O4S — CID 128977164

IUPAC4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H15FN2O4S/c1-20-12-4-9(6-15)2-3-13(12)21(18,19)16-7-10(14)5-11(16)8-17/h2-4,10-11,17H,5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyHRMKVEWHUPZVCA-QWRGUYRKSA-N
MW314.34 g/mol
LogP0.66
Rot. Bonds4

About 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile

4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile (PubChem CID 128977164) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile
PubChem CID128977164
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H15FN2O4S/c1-20-12-4-9(6-15)2-3-13(12)21(18,19)16-7-10(14)5-11(16)8-17/h2-4,10-11,17H,5,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyHRMKVEWHUPZVCA-QWRGUYRKSA-N
XLogP0.66
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile?
The IUPAC name of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile (CID 128977164) is 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile?
The canonical SMILES for 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile is COc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile?
The InChIKey is HRMKVEWHUPZVCA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-20-12-4-9(6-15)2-3-13(12)21(18,19)16-7-10(14)5-11(16)8-17/h2-4,10-11,17H,5,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile?
4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile has a molecular weight of 314.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methoxybenzonitrile is sourced from PubChem (CID 128977164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).