5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride

C14H19ClFN3O2S — CID 119965338

IUPAC5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C14H18FN3O2S.ClH/c1-10(17)14-4-2-3-7-18(14)21(19,20)12-5-6-13(15)11(8-12)9-16;/h5-6,8,10,14H,2-4,7,17H2,1H3;1H
InChIKeyGSTZPNIIIKUKGF-UHFFFAOYSA-N
MW347.84 g/mol
LogP2.01
Rot. Bonds3

About 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride

5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride (PubChem CID 119965338) has the molecular formula C14H19ClFN3O2S and a molecular weight of 347.84 g/mol. Its IUPAC name is 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
PubChem CID119965338
Molecular FormulaC14H19ClFN3O2S
Molecular Weight347.84 g/mol
Exact Mass347.09
IUPAC Name5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(F)c(C#N)c1.Cl
InChIInChI=1S/C14H18FN3O2S.ClH/c1-10(17)14-4-2-3-7-18(14)21(19,20)12-5-6-13(15)11(8-12)9-16;/h5-6,8,10,14H,2-4,7,17H2,1H3;1H
InChIKeyGSTZPNIIIKUKGF-UHFFFAOYSA-N
XLogP2.01
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999573
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
CID 167767086
2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 63255129
1-[1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-2-yl]ethanamine
CID 120999576
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965267
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine;hydrochloride
CID 119965309
1-[1-(3-fluoro-5-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965497
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine
CID 63255080
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965265
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride (CID 119965338) is 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride is CC(N)C1CCCCN1S(=O)(=O)c1ccc(F)c(C#N)c1.Cl.
What is the InChIKey of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride?
The InChIKey is GSTZPNIIIKUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S.ClH/c1-10(17)14-4-2-3-7-18(14)21(19,20)12-5-6-13(15)11(8-12)9-16;/h5-6,8,10,14H,2-4,7,17H2,1H3;1H.
What are the key properties of 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride?
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 119965338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).