4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide

C18H19BrF2N2O2S — CID 21091811

IUPAC4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCc2ccccc2C1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C18H19BrF2N2O2S/c19-15-10-17(21)18(11-16(15)20)26(24,25)22-7-3-8-23-9-6-13-4-1-2-5-14(13)12-23/h1-2,4-5,10-11,22H,3,6-9,12H2
InChIKeyYZRZWYBTUBKLEB-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.45
Rot. Bonds6

About 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide

4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide (PubChem CID 21091811) has the molecular formula C18H19BrF2N2O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
PubChem CID21091811
Molecular FormulaC18H19BrF2N2O2S
Molecular Weight445.33 g/mol
Exact Mass444.03
IUPAC Name4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCc2ccccc2C1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C18H19BrF2N2O2S/c19-15-10-17(21)18(11-16(15)20)26(24,25)22-7-3-8-23-9-6-13-4-1-2-5-14(13)12-23/h1-2,4-5,10-11,22H,3,6-9,12H2
InChIKeyYZRZWYBTUBKLEB-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide (CID 21091811) is 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(NCCCN1CCc2ccccc2C1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is YZRZWYBTUBKLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2S/c19-15-10-17(21)18(11-16(15)20)26(24,25)22-7-3-8-23-9-6-13-4-1-2-5-14(13)12-23/h1-2,4-5,10-11,22H,3,6-9,12H2.
What are the key properties of 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide?
4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 445.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 21091811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).