N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine

C14H20BrFN2O2S — CID 103866090

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
SMILESCCS(=O)(=O)N1CCC(NCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-2-21(19,20)18-7-5-13(6-8-18)17-10-11-9-12(16)3-4-14(11)15/h3-4,9,13,17H,2,5-8,10H2,1H3
InChIKeyMNYWULDZKNBKCI-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.49
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine

N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine (PubChem CID 103866090) has the molecular formula C14H20BrFN2O2S and a molecular weight of 379.30 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
PubChem CID103866090
Molecular FormulaC14H20BrFN2O2S
Molecular Weight379.30 g/mol
Exact Mass378.04
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
SMILESCCS(=O)(=O)N1CCC(NCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-2-21(19,20)18-7-5-13(6-8-18)17-10-11-9-12(16)3-4-14(11)15/h3-4,9,13,17H,2,5-8,10H2,1H3
InChIKeyMNYWULDZKNBKCI-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 103792535
N-[(2-bromo-4-fluorophenyl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 43628921
N-[(5-chloro-2-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 75431856
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
N-[(3-bromophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 29274544
N-[(2-bromo-5-fluorophenyl)methyl]spiro[4.5]decan-8-amine
CID 114817509
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64746999
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 71967391

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine (CID 103866090) is N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine is CCS(=O)(=O)N1CCC(NCc2cc(F)ccc2Br)CC1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine?
The InChIKey is MNYWULDZKNBKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S/c1-2-21(19,20)18-7-5-13(6-8-18)17-10-11-9-12(16)3-4-14(11)15/h3-4,9,13,17H,2,5-8,10H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine has a molecular weight of 379.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine is sourced from PubChem (CID 103866090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).