2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C12H12ClFN2O3S — CID 128977293

IUPAC2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cc1Cl
InChIInChI=1S/C12H12ClFN2O3S/c13-12-4-11(2-1-8(12)5-15)20(18,19)16-6-9(14)3-10(16)7-17/h1-2,4,9-10,17H,3,6-7H2/t9-,10-/m0/s1
InChIKeyVIWVXJXDJLRULO-UWVGGRQHSA-N
MW318.76 g/mol
LogP1.31
Rot. Bonds3

About 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 128977293) has the molecular formula C12H12ClFN2O3S and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID128977293
Molecular FormulaC12H12ClFN2O3S
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Name2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cc1Cl
InChIInChI=1S/C12H12ClFN2O3S/c13-12-4-11(2-1-8(12)5-15)20(18,19)16-6-9(14)3-10(16)7-17/h1-2,4,9-10,17H,3,6-7H2/t9-,10-/m0/s1
InChIKeyVIWVXJXDJLRULO-UWVGGRQHSA-N
XLogP1.31
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 128977293) is 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VIWVXJXDJLRULO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12ClFN2O3S/c13-12-4-11(2-1-8(12)5-15)20(18,19)16-6-9(14)3-10(16)7-17/h1-2,4,9-10,17H,3,6-7H2/t9-,10-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 318.76 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128977293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).