1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile

C14H14FN3O2S — CID 103990292

IUPAC1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C14H14FN3O2S/c1-14(10-17)4-6-18(7-5-14)21(19,20)12-2-3-13(15)11(8-12)9-16/h2-3,8H,4-7H2,1H3
InChIKeyITZGUHINTHZZML-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.01
Rot. Bonds2

About 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile

1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile (PubChem CID 103990292) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
PubChem CID103990292
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C14H14FN3O2S/c1-14(10-17)4-6-18(7-5-14)21(19,20)12-2-3-13(15)11(8-12)9-16/h2-3,8H,4-7H2,1H3
InChIKeyITZGUHINTHZZML-UHFFFAOYSA-N
XLogP2.01
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060
2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
CID 63262428
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
5-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 98852426
5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 122281731
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile (CID 103990292) is 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile?
The InChIKey is ITZGUHINTHZZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-14(10-17)4-6-18(7-5-14)21(19,20)12-2-3-13(15)11(8-12)9-16/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile?
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile has a molecular weight of 307.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103990292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).