N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide

C11H16BrFN2O2S — CID 75434778

IUPACN-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C11H16BrFN2O2S/c1-18(16,17)15-6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyVTPGRPWIIQNDIJ-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.62
Rot. Bonds7

About N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide

N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide (PubChem CID 75434778) has the molecular formula C11H16BrFN2O2S and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
PubChem CID75434778
Molecular FormulaC11H16BrFN2O2S
Molecular Weight339.23 g/mol
Exact Mass338.01
IUPAC NameN-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc(F)ccc1Br
InChIInChI=1S/C11H16BrFN2O2S/c1-18(16,17)15-6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyVTPGRPWIIQNDIJ-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide (CID 75434778) is N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cc(F)ccc1Br.
What is the InChIKey of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is VTPGRPWIIQNDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O2S/c1-18(16,17)15-6-2-5-14-8-9-7-10(13)3-4-11(9)12/h3-4,7,14-15H,2,5-6,8H2,1H3.
What are the key properties of N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide 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-[3-[(2-bromo-5-fluorophenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 75434778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).