N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide

C13H19BrN2O3S — CID 104703172

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide
SMILESCCNCCS(=O)(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H19BrN2O3S/c1-2-15-4-6-20(17,18)16-9-11-8-12(14)7-10-3-5-19-13(10)11/h7-8,15-16H,2-6,9H2,1H3
InChIKeyONSCIZRYTRGPBN-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.41
Rot. Bonds7

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide (PubChem CID 104703172) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide
PubChem CID104703172
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide
SMILESCCNCCS(=O)(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H19BrN2O3S/c1-2-15-4-6-20(17,18)16-9-11-8-12(14)7-10-3-5-19-13(10)11/h7-8,15-16H,2-6,9H2,1H3
InChIKeyONSCIZRYTRGPBN-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

3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide
CID 104702307
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide
CID 104702947
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
CID 104747879
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylsulfinylethanamine
CID 104754347
5-bromo-N-ethyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 75521928
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylbutan-1-amine
CID 104545065
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide (CID 104703172) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide is CCNCCS(=O)(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide?
The InChIKey is ONSCIZRYTRGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-2-15-4-6-20(17,18)16-9-11-8-12(14)7-10-3-5-19-13(10)11/h7-8,15-16H,2-6,9H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide 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-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide is sourced from PubChem (CID 104703172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).