[(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium

C20H21BrN3O2S+ — CID 38989124

IUPAC[(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium
SMILESO=S(=O)(NCC[NH2+]C/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+1/b3-2+
InChIKeyZKZXNDJNWUTGDK-NSCUHMNNSA-O
MW447.38 g/mol
LogP2.55
Rot. Bonds8

About [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium

[(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium (PubChem CID 38989124) has the molecular formula C20H21BrN3O2S+ and a molecular weight of 447.38 g/mol. Its IUPAC name is [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium.

Molecular Properties

Compound Name[(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium
PubChem CID38989124
Molecular FormulaC20H21BrN3O2S+
Molecular Weight447.38 g/mol
Exact Mass446.05
IUPAC Name[(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium
SMILESO=S(=O)(NCC[NH2+]C/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+1/b3-2+
InChIKeyZKZXNDJNWUTGDK-NSCUHMNNSA-O
XLogP2.55
TPSA75.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium?
The IUPAC name of [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium (CID 38989124) is [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium.
What is the SMILES notation for [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium?
The canonical SMILES for [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium is O=S(=O)(NCC[NH2+]C/C=C/c1ccc(Br)cc1)c1cccc2cnccc12.
What is the InChIKey of [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium?
The InChIKey is ZKZXNDJNWUTGDK-NSCUHMNNSA-O. The full InChI is InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+1/b3-2+.
What are the key properties of [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium?
[(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium has a molecular weight of 447.38 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-bromophenyl)prop-2-enyl]-[2-(isoquinolin-5-ylsulfonylamino)ethyl]azanium is sourced from PubChem (CID 38989124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).