5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride

C11H16BrClN2O3S — CID 120708703

IUPAC5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1cc(Br)cc2c1OCC2.Cl
InChIInChI=1S/C11H15BrN2O3S.ClH/c1-13-3-4-14-18(15,16)10-7-9(12)6-8-2-5-17-11(8)10;/h6-7,13-14H,2-5H2,1H3;1H
InChIKeyPLCLUTFEJOHFIE-UHFFFAOYSA-N
MW371.68 g/mol
LogP1.30
Rot. Bonds5

About 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride

5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride (PubChem CID 120708703) has the molecular formula C11H16BrClN2O3S and a molecular weight of 371.68 g/mol. Its IUPAC name is 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
PubChem CID120708703
Molecular FormulaC11H16BrClN2O3S
Molecular Weight371.68 g/mol
Exact Mass369.98
IUPAC Name5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1cc(Br)cc2c1OCC2.Cl
InChIInChI=1S/C11H15BrN2O3S.ClH/c1-13-3-4-14-18(15,16)10-7-9(12)6-8-2-5-17-11(8)10;/h6-7,13-14H,2-5H2,1H3;1H
InChIKeyPLCLUTFEJOHFIE-UHFFFAOYSA-N
XLogP1.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.68
LogP ≤ 51.30
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

5-bromo-N-ethyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 75521928
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120713131
N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120711177
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120707862
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride
CID 120706633
6-amino-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-8-sulfonamide
CID 107336964
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-(ethylamino)ethanesulfonamide
CID 104703172
6-amino-N-(2-sulfamoylethyl)-3,4-dihydro-2H-chromene-8-sulfonamide
CID 107337040
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The IUPAC name of 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride (CID 120708703) is 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride is CNCCNS(=O)(=O)c1cc(Br)cc2c1OCC2.Cl.
What is the InChIKey of 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The InChIKey is PLCLUTFEJOHFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S.ClH/c1-13-3-4-14-18(15,16)10-7-9(12)6-8-2-5-17-11(8)10;/h6-7,13-14H,2-5H2,1H3;1H.
What are the key properties of 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride has a molecular weight of 371.68 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride is sourced from PubChem (CID 120708703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).