3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C14H21BrClFN2O3S — CID 120712427

IUPAC3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H20BrFN2O3S.ClH/c15-12-3-1-4-13(14(12)16)22(19,20)18-8-5-11(6-9-18)21-10-2-7-17;/h1,3-4,11H,2,5-10,17H2;1H
InChIKeyGDSXNOQZFLNPOH-UHFFFAOYSA-N
MW431.76 g/mol
LogP2.53
Rot. Bonds6

About 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 120712427) has the molecular formula C14H21BrClFN2O3S and a molecular weight of 431.76 g/mol. Its IUPAC name is 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID120712427
Molecular FormulaC14H21BrClFN2O3S
Molecular Weight431.76 g/mol
Exact Mass430.01
IUPAC Name3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H20BrFN2O3S.ClH/c15-12-3-1-4-13(14(12)16)22(19,20)18-8-5-11(6-9-18)21-10-2-7-17;/h1,3-4,11H,2,5-10,17H2;1H
InChIKeyGDSXNOQZFLNPOH-UHFFFAOYSA-N
XLogP2.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
CID 119992911
1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-amine
CID 120705916
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992686
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120712001
3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992881
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 120712427) is 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is GDSXNOQZFLNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O3S.ClH/c15-12-3-1-4-13(14(12)16)22(19,20)18-8-5-11(6-9-18)21-10-2-7-17;/h1,3-4,11H,2,5-10,17H2;1H.
What are the key properties of 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 431.76 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 120712427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).