N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide

C13H19BrN2O3S — CID 104747879

IUPACN-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H19BrN2O3S/c1-20(17,18)16-5-2-4-15-9-11-8-12(14)7-10-3-6-19-13(10)11/h7-8,15-16H,2-6,9H2,1H3
InChIKeyRLXGEVCHQJFNHX-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.41
Rot. Bonds7

About N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide

N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide (PubChem CID 104747879) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
PubChem CID104747879
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC NameN-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H19BrN2O3S/c1-20(17,18)16-5-2-4-15-9-11-8-12(14)7-10-3-6-19-13(10)11/h7-8,15-16H,2-6,9H2,1H3
InChIKeyRLXGEVCHQJFNHX-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.41
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

4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide
CID 104703172
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide
CID 104702307
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 104703029
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide
CID 104702947
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide (CID 104747879) is N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide?
The InChIKey is RLXGEVCHQJFNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-20(17,18)16-5-2-4-15-9-11-8-12(14)7-10-3-6-19-13(10)11/h7-8,15-16H,2-6,9H2,1H3.
What are the key properties of N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide?
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 1.41, 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-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 104747879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).