N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide

C25H26N4O2S — CID 76527354

IUPACN-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide
SMILESCC(CNCCc1ccc(-c2ccncc2)cc1)NS(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C25H26N4O2S/c1-19(29-32(30,31)25-7-6-24-18-28-15-11-23(24)16-25)17-27-12-8-20-2-4-21(5-3-20)22-9-13-26-14-10-22/h2-7,9-11,13-16,18-19,27,29H,8,12,17H2,1H3
InChIKeyHXPOAHORKQWLFT-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.80
Rot. Bonds9

About N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide

N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide (PubChem CID 76527354) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide
PubChem CID76527354
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide
SMILESCC(CNCCc1ccc(-c2ccncc2)cc1)NS(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C25H26N4O2S/c1-19(29-32(30,31)25-7-6-24-18-28-15-11-23(24)16-25)17-27-12-8-20-2-4-21(5-3-20)22-9-13-26-14-10-22/h2-7,9-11,13-16,18-19,27,29H,8,12,17H2,1H3
InChIKeyHXPOAHORKQWLFT-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide?
The IUPAC name of N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide (CID 76527354) is N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide?
The canonical SMILES for N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide is CC(CNCCc1ccc(-c2ccncc2)cc1)NS(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide?
The InChIKey is HXPOAHORKQWLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-19(29-32(30,31)25-7-6-24-18-28-15-11-23(24)16-25)17-27-12-8-20-2-4-21(5-3-20)22-9-13-26-14-10-22/h2-7,9-11,13-16,18-19,27,29H,8,12,17H2,1H3.
What are the key properties of N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide?
N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide has a molecular weight of 446.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide is sourced from PubChem (CID 76527354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).