N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide

C23H22N4O2S — CID 155551676

IUPACN-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIInChI=1S/C23H22N4O2S/c28-30(29,23-5-1-3-21-17-25-12-10-22(21)23)27-14-13-26-15-18-6-8-19(9-7-18)20-4-2-11-24-16-20/h1-12,16-17,26-27H,13-15H2
InChIKeyACOBTYQKZVWDDT-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.36
Rot. Bonds8

About N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 155551676) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID155551676
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIInChI=1S/C23H22N4O2S/c28-30(29,23-5-1-3-21-17-25-12-10-22(21)23)27-14-13-26-15-18-6-8-19(9-7-18)20-4-2-11-24-16-20/h1-12,16-17,26-27H,13-15H2
InChIKeyACOBTYQKZVWDDT-UHFFFAOYSA-N
XLogP3.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fasudil
CID 3547
1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Fasudil Hydrochloride
CID 163751
Ripasudil
CID 9863672
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
H-89 Dihydrochloride
CID 5702541
iso-H 7
CID 1352

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide (CID 155551676) is N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is ACOBTYQKZVWDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-30(29,23-5-1-3-21-17-25-12-10-22(21)23)27-14-13-26-15-18-6-8-19(9-7-18)20-4-2-11-24-16-20/h1-12,16-17,26-27H,13-15H2.
What are the key properties of N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 418.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 155551676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).