N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

C29H26N4O2S — CID 155550423

IUPACN-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNC/C=C/c1ccc(-c2cnc3ccccc3c2)cc1)c1cccc2cnccc12
InChIInChI=1S/C29H26N4O2S/c34-36(35,29-9-3-7-25-20-31-16-14-27(25)29)33-18-17-30-15-4-5-22-10-12-23(13-11-22)26-19-24-6-1-2-8-28(24)32-21-26/h1-14,16,19-21,30,33H,15,17-18H2/b5-4+
InChIKeyWLSIDOJHBOLMCK-SNAWJCMRSA-N
MW494.62 g/mol
LogP5.03
Rot. Bonds9

About N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 155550423) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
PubChem CID155550423
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC NameN-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNC/C=C/c1ccc(-c2cnc3ccccc3c2)cc1)c1cccc2cnccc12
InChIInChI=1S/C29H26N4O2S/c34-36(35,29-9-3-7-25-20-31-16-14-27(25)29)33-18-17-30-15-4-5-22-10-12-23(13-11-22)26-19-24-6-1-2-8-28(24)32-21-26/h1-14,16,19-21,30,33H,15,17-18H2/b5-4+
InChIKeyWLSIDOJHBOLMCK-SNAWJCMRSA-N
XLogP5.03
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (CID 155550423) is N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNC/C=C/c1ccc(-c2cnc3ccccc3c2)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is WLSIDOJHBOLMCK-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H26N4O2S/c34-36(35,29-9-3-7-25-20-31-16-14-27(25)29)33-18-17-30-15-4-5-22-10-12-23(13-11-22)26-19-24-6-1-2-8-28(24)32-21-26/h1-14,16,19-21,30,33H,15,17-18H2/b5-4+.
What are the key properties of N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 494.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(4-quinolin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 155550423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).