7-Bromo-isoquinoline-5-sulfonic acid {2-[3-(4-nitro-phenyl)-propylamino]-ethyl}-amide

HCID 86610751
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Basic information

Standard SMILES
O=[N+]([O-])c1ccc(CCCNCCNS(=O)(=O)c2cc(Br)cc3cnccc23)cc1
InChIKey
KPAZSSLSVFSVEE-UHFFFAOYSA-N
Molecular formula
C20H21BrN4O4S
Average molar mass
493.4 g/mol
Monoisotopic mass
492.04669

Names & identifiers

Preferred name
7-Bromo-isoquinoline-5-sulfonic acid {2-[3-(4-nitro-phenyl)-propylamino]-ethyl}-amide
IUPAC
7-bromo-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide

Names & synonyms

KPAZSSLSVFSVEE-UHFFFAOYSA-N7-bromo-isoquinoline-5-sulfonic acid {2-[3-(4-nitro-phenyl)-propylamino]-ethyl}-amide

Database identifiers

PubChem CID
86610751

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
125 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
9
Heavy atoms
30

Related reactions

1 records
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Compound notes

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