2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile

C19H19FN2O3S — CID 110639107

IUPAC2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O3S/c20-17-5-7-18(8-6-17)25-14-15-9-11-22(12-10-15)26(23,24)19-4-2-1-3-16(19)13-21/h1-8,15H,9-12,14H2
InChIKeyYSNMGDHHQXSIAT-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile

2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 110639107) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID110639107
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O3S/c20-17-5-7-18(8-6-17)25-14-15-9-11-22(12-10-15)26(23,24)19-4-2-1-3-16(19)13-21/h1-8,15H,9-12,14H2
InChIKeyYSNMGDHHQXSIAT-UHFFFAOYSA-N
XLogP3.18
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110638544
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
1-(5-ethylthiophen-2-yl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidine
CID 110639091
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16593788
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55630194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile (CID 110639107) is 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC(COc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is YSNMGDHHQXSIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-17-5-7-18(8-6-17)25-14-15-9-11-22(12-10-15)26(23,24)19-4-2-1-3-16(19)13-21/h1-8,15H,9-12,14H2.
What are the key properties of 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile?
2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110639107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).