2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C12H12ClFN2O3S — CID 128977135

IUPAC2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H12ClFN2O3S/c13-11-2-1-3-12(10(11)5-15)20(18,19)16-6-8(14)4-9(16)7-17/h1-3,8-9,17H,4,6-7H2/t8-,9-/m0/s1
InChIKeySWRBGLKOHWMPLG-IUCAKERBSA-N
MW318.76 g/mol
LogP1.31
Rot. Bonds3

About 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 128977135) has the molecular formula C12H12ClFN2O3S and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID128977135
Molecular FormulaC12H12ClFN2O3S
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Name2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C12H12ClFN2O3S/c13-11-2-1-3-12(10(11)5-15)20(18,19)16-6-8(14)4-9(16)7-17/h1-3,8-9,17H,4,6-7H2/t8-,9-/m0/s1
InChIKeySWRBGLKOHWMPLG-IUCAKERBSA-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-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 128977135) is 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SWRBGLKOHWMPLG-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12ClFN2O3S/c13-11-2-1-3-12(10(11)5-15)20(18,19)16-6-8(14)4-9(16)7-17/h1-3,8-9,17H,4,6-7H2/t8-,9-/m0/s1.
What are the key properties of 2-chloro-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
2-chloro-6-[(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-6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128977135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).