5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile

C14H18FN3O2S — CID 129369876

IUPAC5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESC[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C14H18FN3O2S/c1-10(17)11-3-2-6-18(9-11)21(19,20)13-4-5-14(15)12(7-13)8-16/h4-5,7,10-11H,2-3,6,9,17H2,1H3/t10-,11-/m1/s1
InChIKeyZEJUWAJBGVQKFZ-GHMZBOCLSA-N
MW311.38 g/mol
LogP1.45
Rot. Bonds3

About 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile

5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile (PubChem CID 129369876) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
PubChem CID129369876
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESC[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C14H18FN3O2S/c1-10(17)11-3-2-6-18(9-11)21(19,20)13-4-5-14(15)12(7-13)8-16/h4-5,7,10-11H,2-3,6,9,17H2,1H3/t10-,11-/m1/s1
InChIKeyZEJUWAJBGVQKFZ-GHMZBOCLSA-N
XLogP1.45
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
N-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide
CID 119984443
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The IUPAC name of 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile (CID 129369876) is 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile is C[C@@H](N)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The InChIKey is ZEJUWAJBGVQKFZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-10(17)11-3-2-6-18(9-11)21(19,20)13-4-5-14(15)12(7-13)8-16/h4-5,7,10-11H,2-3,6,9,17H2,1H3/t10-,11-/m1/s1.
What are the key properties of 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile has a molecular weight of 311.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 129369876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).