2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide

C19H21BrF2N2O2S — CID 11503519

IUPAC2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C19H21BrF2N2O2S/c20-17-11-16(21)12-18(22)19(17)27(25,26)23-8-3-4-9-24-10-7-14-5-1-2-6-15(14)13-24/h1-2,5-6,11-12,23H,3-4,7-10,13H2
InChIKeyPGJRGKXBNKKWQS-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.84
Rot. Bonds7

About 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide

2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide (PubChem CID 11503519) has the molecular formula C19H21BrF2N2O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide
PubChem CID11503519
Molecular FormulaC19H21BrF2N2O2S
Molecular Weight459.36 g/mol
Exact Mass458.05
IUPAC Name2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C19H21BrF2N2O2S/c20-17-11-16(21)12-18(22)19(17)27(25,26)23-8-3-4-9-24-10-7-14-5-1-2-6-15(14)13-24/h1-2,5-6,11-12,23H,3-4,7-10,13H2
InChIKeyPGJRGKXBNKKWQS-UHFFFAOYSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide (CID 11503519) is 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide?
The InChIKey is PGJRGKXBNKKWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF2N2O2S/c20-17-11-16(21)12-18(22)19(17)27(25,26)23-8-3-4-9-24-10-7-14-5-1-2-6-15(14)13-24/h1-2,5-6,11-12,23H,3-4,7-10,13H2.
What are the key properties of 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide?
2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide has a molecular weight of 459.36 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 11503519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).