4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride

C14H18ClF2N3O2S — CID 167767086

IUPAC4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F.Cl
InChIInChI=1S/C14H17F2N3O2S.ClH/c1-9(18)13-4-2-3-5-19(13)22(20,21)14-11(15)6-10(8-17)7-12(14)16;/h6-7,9,13H,2-5,18H2,1H3;1H
InChIKeyNINDLGQTWBCCDQ-UHFFFAOYSA-N
MW365.83 g/mol
LogP2.15
Rot. Bonds3

About 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride

4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride (PubChem CID 167767086) has the molecular formula C14H18ClF2N3O2S and a molecular weight of 365.83 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
PubChem CID167767086
Molecular FormulaC14H18ClF2N3O2S
Molecular Weight365.83 g/mol
Exact Mass365.08
IUPAC Name4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F.Cl
InChIInChI=1S/C14H17F2N3O2S.ClH/c1-9(18)13-4-2-3-5-19(13)22(20,21)14-11(15)6-10(8-17)7-12(14)16;/h6-7,9,13H,2-5,18H2,1H3;1H
InChIKeyNINDLGQTWBCCDQ-UHFFFAOYSA-N
XLogP2.15
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
1-[1-(3-fluoro-5-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965497
2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 63255129
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999573
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965238
1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255176
1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965432
1-[1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidin-2-yl]ethanamine
CID 63255090
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 120762879
(1S)-1-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124570360
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-2-yl]ethanamine
CID 55169537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride?
The IUPAC name of 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride (CID 167767086) is 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride?
The canonical SMILES for 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride is CC(N)C1CCCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F.Cl.
What is the InChIKey of 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride?
The InChIKey is NINDLGQTWBCCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S.ClH/c1-9(18)13-4-2-3-5-19(13)22(20,21)14-11(15)6-10(8-17)7-12(14)16;/h6-7,9,13H,2-5,18H2,1H3;1H.
What are the key properties of 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride?
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride has a molecular weight of 365.83 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride is sourced from PubChem (CID 167767086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).