N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide

C13H16FN3O2S — CID 133296952

IUPACN-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C13H16FN3O2S/c1-20(18,19)16-11-3-2-6-17(9-11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyTYPGCLOOVOZKAB-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.22
Rot. Bonds3

About N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide

N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide (PubChem CID 133296952) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
PubChem CID133296952
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC NameN-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C13H16FN3O2S/c1-20(18,19)16-11-3-2-6-17(9-11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyTYPGCLOOVOZKAB-UHFFFAOYSA-N
XLogP1.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile
CID 133296356
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
CID 119127906
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 95239326
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-4-ethoxybutanamide
CID 95239331
N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-thiophen-3-ylacetamide
CID 124554345
4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
CID 54989810
1-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618855
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide (CID 133296952) is N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide?
The InChIKey is TYPGCLOOVOZKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-20(18,19)16-11-3-2-6-17(9-11)13-5-4-10(8-15)7-12(13)14/h4-5,7,11,16H,2-3,6,9H2,1H3.
What are the key properties of N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide?
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 133296952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).