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

C26H26N4O2S — CID 155535891

IUPACN-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESCN(CCNC/C=C/c1ccc(-c2cccnc2)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C26H26N4O2S/c1-30(33(31,32)26-8-2-6-24-20-29-16-13-25(24)26)18-17-27-14-3-5-21-9-11-22(12-10-21)23-7-4-15-28-19-23/h2-13,15-16,19-20,27H,14,17-18H2,1H3/b5-3+
InChIKeyQYOPLZXGLPBEOR-HWKANZROSA-N
MW458.59 g/mol
LogP4.22
Rot. Bonds9

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

N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 155535891) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
PubChem CID155535891
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESCN(CCNC/C=C/c1ccc(-c2cccnc2)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C26H26N4O2S/c1-30(33(31,32)26-8-2-6-24-20-29-16-13-25(24)26)18-17-27-14-3-5-21-9-11-22(12-10-21)23-7-4-15-28-19-23/h2-13,15-16,19-20,27H,14,17-18H2,1H3/b5-3+
InChIKeyQYOPLZXGLPBEOR-HWKANZROSA-N
XLogP4.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-N-[2-[[(E)-3-(4-pyridin-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-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (CID 155535891) is N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is CN(CCNC/C=C/c1ccc(-c2cccnc2)cc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is QYOPLZXGLPBEOR-HWKANZROSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-30(33(31,32)26-8-2-6-24-20-29-16-13-25(24)26)18-17-27-14-3-5-21-9-11-22(12-10-21)23-7-4-15-28-19-23/h2-13,15-16,19-20,27H,14,17-18H2,1H3/b5-3+.
What are the key properties of N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 458.59 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 155535891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).