2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile

C14H17FN2O3S — CID 97253290

IUPAC2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CC[C@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C14H17FN2O3S/c1-10-5-6-11(9-18)8-17(10)21(19,20)14-4-2-3-13(15)12(14)7-16/h2-4,10-11,18H,5-6,8-9H2,1H3/t10-,11+/m1/s1
InChIKeyIMIZBWHHVSNQRG-MNOVXSKESA-N
MW312.37 g/mol
LogP1.48
Rot. Bonds3

About 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile

2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 97253290) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
PubChem CID97253290
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CC[C@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C14H17FN2O3S/c1-10-5-6-11(9-18)8-17(10)21(19,20)14-4-2-3-13(15)12(14)7-16/h2-4,10-11,18H,5-6,8-9H2,1H3/t10-,11+/m1/s1
InChIKeyIMIZBWHHVSNQRG-MNOVXSKESA-N
XLogP1.48
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
2-fluoro-6-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 103835705
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
(2S,4S)-1-(2-cyano-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712507
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
CID 161452470
2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103871431
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
2-bromo-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 136581741
[4-(2,5-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanol
CID 79187737
2-cyano-3-fluoro-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995781

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile (CID 97253290) is 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile is C[C@@H]1CC[C@H](CO)CN1S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is IMIZBWHHVSNQRG-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-10-5-6-11(9-18)8-17(10)21(19,20)14-4-2-3-13(15)12(14)7-16/h2-4,10-11,18H,5-6,8-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile?
2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2R,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 97253290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).