1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide

C15H15BrN2O4S — CID 16944023

IUPAC1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
SMILESO=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)CBr)cc2C1
InChIInChI=1S/C15H15BrN2O4S/c16-10-23(20,21)17-13-4-3-11-5-6-18(9-12(11)8-13)15(19)14-2-1-7-22-14/h1-4,7-8,17H,5-6,9-10H2
InChIKeyMIMIYEWAZUBYRS-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.57
Rot. Bonds4

About 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide

1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide (PubChem CID 16944023) has the molecular formula C15H15BrN2O4S and a molecular weight of 399.27 g/mol. Its IUPAC name is 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
PubChem CID16944023
Molecular FormulaC15H15BrN2O4S
Molecular Weight399.27 g/mol
Exact Mass397.99
IUPAC Name1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
SMILESO=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)CBr)cc2C1
InChIInChI=1S/C15H15BrN2O4S/c16-10-23(20,21)17-13-4-3-11-5-6-18(9-12(11)8-13)15(19)14-2-1-7-22-14/h1-4,7-8,17H,5-6,9-10H2
InChIKeyMIMIYEWAZUBYRS-UHFFFAOYSA-N
XLogP2.57
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943990
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943996
5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
CID 16944032
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2-methylpropoxy)benzenesulfonamide
CID 16944049
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxyacetamide
CID 16943271
furan-2-yl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284651
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16943267
3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943248
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 16943190
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943244
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-methylphenoxy)acetamide
CID 16943302

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide (CID 16944023) is 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide is O=C(c1ccco1)N1CCc2ccc(NS(=O)(=O)CBr)cc2C1.
What is the InChIKey of 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
The InChIKey is MIMIYEWAZUBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4S/c16-10-23(20,21)17-13-4-3-11-5-6-18(9-12(11)8-13)15(19)14-2-1-7-22-14/h1-4,7-8,17H,5-6,9-10H2.
What are the key properties of 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide?
1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide has a molecular weight of 399.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide is sourced from PubChem (CID 16944023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).