N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide

C11H16BrFN2O2S — CID 71906873

IUPACN-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1cc(F)ccc1Br
InChIInChI=1S/C11H16BrFN2O2S/c1-2-18(16,17)15-6-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyBXITWFZQLBNHKU-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.62
Rot. Bonds7

About N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide

N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide (PubChem CID 71906873) has the molecular formula C11H16BrFN2O2S and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
PubChem CID71906873
Molecular FormulaC11H16BrFN2O2S
Molecular Weight339.23 g/mol
Exact Mass338.01
IUPAC NameN-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1cc(F)ccc1Br
InChIInChI=1S/C11H16BrFN2O2S/c1-2-18(16,17)15-6-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyBXITWFZQLBNHKU-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-2-[2-(dimethylamino)ethyl-methylamino]ethanesulfonamide
CID 76310307
1-[(2-Bromo-4-fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 30270179
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 75434778
N-[(4-bromophenyl)methyl]-2-(dimethylamino)ethanesulfonamide
CID 76328428
N-[3-[(2-bromo-4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 84589560
N-[(2-bromo-5-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 84592361
N-[6-[(4-bromophenyl)methylamino]hexyl]-2-fluorobenzenesulfonamide
CID 168279701
N-(4-Bromo-3-methylbenzyl)-2-(methylsulfonyl)ethanamine
CID 66474658
2-[(3-Bromobenzyl)amino]ethanesulfonic Acid
CID 66553109
1-[(4-Bromo-3-fluorophenyl)methyl]pyrrolidine-3-sulfonamide
CID 71908880
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 71979168
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide (CID 71906873) is N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCc1cc(F)ccc1Br.
What is the InChIKey of N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The InChIKey is BXITWFZQLBNHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O2S/c1-2-18(16,17)15-6-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3.
What are the key properties of N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide has a molecular weight of 339.23 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-5-fluorophenyl)methylamino]ethyl]ethanesulfonamide is sourced from PubChem (CID 71906873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).