4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide

C19H19BrN2O2S — CID 71792833

IUPAC4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2S/c20-18-7-9-19(10-8-18)25(23,24)21-12-3-4-13-22-14-11-16-5-1-2-6-17(16)15-22/h1-2,5-10,21H,11-15H2
InChIKeyAMZPIZREWSSIJT-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.79
Rot. Bonds4

About 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide

4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide (PubChem CID 71792833) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide
PubChem CID71792833
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2S/c20-18-7-9-19(10-8-18)25(23,24)21-12-3-4-13-22-14-11-16-5-1-2-6-17(16)15-22/h1-2,5-10,21H,11-15H2
InChIKeyAMZPIZREWSSIJT-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide (CID 71792833) is 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide is O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide?
The InChIKey is AMZPIZREWSSIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-18-7-9-19(10-8-18)25(23,24)21-12-3-4-13-22-14-11-16-5-1-2-6-17(16)15-22/h1-2,5-10,21H,11-15H2.
What are the key properties of 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide?
4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide has a molecular weight of 419.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 71792833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).