2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile

C15H19FN2O3S — CID 95781642

IUPAC2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
SMILESCCOC[C@@H]1CCCN(S(=O)(=O)c2cccc(F)c2C#N)C1
InChIInChI=1S/C15H19FN2O3S/c1-2-21-11-12-5-4-8-18(10-12)22(19,20)15-7-3-6-14(16)13(15)9-17/h3,6-7,12H,2,4-5,8,10-11H2,1H3/t12-/m1/s1
InChIKeyMTBHGCLOYCMHKH-GFCCVEGCSA-N
MW326.39 g/mol
LogP2.13
Rot. Bonds5

About 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile

2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile (PubChem CID 95781642) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
PubChem CID95781642
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
SMILESCCOC[C@@H]1CCCN(S(=O)(=O)c2cccc(F)c2C#N)C1
InChIInChI=1S/C15H19FN2O3S/c1-2-21-11-12-5-4-8-18(10-12)22(19,20)15-7-3-6-14(16)13(15)9-17/h3,6-7,12H,2,4-5,8,10-11H2,1H3/t12-/m1/s1
InChIKeyMTBHGCLOYCMHKH-GFCCVEGCSA-N
XLogP2.13
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110418188
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
2-fluoro-6-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 104976623
1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
1-(3,4-dimethylphenyl)sulfonyl-3-(ethoxymethyl)piperidine
CID 110602793
N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63879448
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile?
The IUPAC name of 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile (CID 95781642) is 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile is CCOC[C@@H]1CCCN(S(=O)(=O)c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile?
The InChIKey is MTBHGCLOYCMHKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-2-21-11-12-5-4-8-18(10-12)22(19,20)15-7-3-6-14(16)13(15)9-17/h3,6-7,12H,2,4-5,8,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile?
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile has a molecular weight of 326.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile is sourced from PubChem (CID 95781642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).