N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

C20H21N3O2S — CID 6295855

IUPACN-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNC/C=C/c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C20H21N3O2S/c24-26(25,20-10-4-9-18-16-22-13-11-19(18)20)23-15-14-21-12-5-8-17-6-2-1-3-7-17/h1-11,13,16,21,23H,12,14-15H2/b8-5+
InChIKeyDHYYPPHQZMSVKX-VMPITWQZSA-N
MW367.47 g/mol
LogP2.82
Rot. Bonds8

About N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 6295855) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
PubChem CID6295855
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNC/C=C/c1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C20H21N3O2S/c24-26(25,20-10-4-9-18-16-22-13-11-19(18)20)23-15-14-21-12-5-8-17-6-2-1-3-7-17/h1-11,13,16,21,23H,12,14-15H2/b8-5+
InChIKeyDHYYPPHQZMSVKX-VMPITWQZSA-N
XLogP2.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (CID 6295855) is N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNC/C=C/c1ccccc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is DHYYPPHQZMSVKX-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-26(25,20-10-4-9-18-16-22-13-11-19(18)20)23-15-14-21-12-5-8-17-6-2-1-3-7-17/h1-11,13,16,21,23H,12,14-15H2/b8-5+.
What are the key properties of N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 367.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 6295855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).