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

C10H16BrN3O2S — CID 104856887

IUPACN-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cncc(Br)c1
InChIInChI=1S/C10H16BrN3O2S/c1-17(15,16)14-4-2-3-12-6-9-5-10(11)8-13-7-9/h5,7-8,12,14H,2-4,6H2,1H3
InChIKeyFLYNCASJHVDTFG-UHFFFAOYSA-N
MW322.23 g/mol
LogP0.87
Rot. Bonds7

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

N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide (PubChem CID 104856887) has the molecular formula C10H16BrN3O2S and a molecular weight of 322.23 g/mol. Its IUPAC name is N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
PubChem CID104856887
Molecular FormulaC10H16BrN3O2S
Molecular Weight322.23 g/mol
Exact Mass321.01
IUPAC NameN-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cncc(Br)c1
InChIInChI=1S/C10H16BrN3O2S/c1-17(15,16)14-4-2-3-12-6-9-5-10(11)8-13-7-9/h5,7-8,12,14H,2-4,6H2,1H3
InChIKeyFLYNCASJHVDTFG-UHFFFAOYSA-N
XLogP0.87
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
CID 114503620
N-[(5-bromo-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 115778146
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 104796856
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
N-[3-[(4-trimethylsilylphenyl)methylamino]propyl]methanesulfonamide
CID 106336342
3-[(5-bromo-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 104796849
1-(5-bromo-3-pyridinyl)-N-iodomethanamine
CID 91903017
N-[3-(1H-indazol-6-ylmethylamino)propyl]methanesulfonamide
CID 119109884
N-[3-(1H-pyrrol-3-ylmethylamino)propyl]methanesulfonamide
CID 115686088
N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 113454152

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide (CID 104856887) is N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cncc(Br)c1.
What is the InChIKey of N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide?
The InChIKey is FLYNCASJHVDTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2S/c1-17(15,16)14-4-2-3-12-6-9-5-10(11)8-13-7-9/h5,7-8,12,14H,2-4,6H2,1H3.
What are the key properties of N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide?
N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide has a molecular weight of 322.23 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 104856887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).