1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile

C14H17FN2O3S — CID 166188442

IUPAC1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile
SMILESCOCC1(C#N)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H17FN2O3S/c1-20-11-14(10-16)6-8-17(9-7-14)21(18,19)13-4-2-12(15)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyYDVNCSHJJPVHNU-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.77
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile

1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile (PubChem CID 166188442) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile
PubChem CID166188442
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile
SMILESCOCC1(C#N)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H17FN2O3S/c1-20-11-14(10-16)6-8-17(9-7-14)21(18,19)13-4-2-12(15)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyYDVNCSHJJPVHNU-UHFFFAOYSA-N
XLogP1.77
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfonyl-7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonane
CID 118386146
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63978614
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8747120
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
O-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]hydroxylamine
CID 39390371
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 143985374
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91802635
8-(4-fluorophenyl)sulfonyl-1,8-diazaspiro[4.5]decan-2-one
CID 97397045

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile (CID 166188442) is 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile is COCC1(C#N)CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile?
The InChIKey is YDVNCSHJJPVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-20-11-14(10-16)6-8-17(9-7-14)21(18,19)13-4-2-12(15)3-5-13/h2-5H,6-9,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile?
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 166188442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).