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

C25H26N4O2S — CID 155546415

IUPACN-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIInChI=1S/C25H26N4O2S/c30-32(31,25-7-1-5-23-19-28-15-12-24(23)25)29-17-16-26-13-2-4-20-8-10-21(11-9-20)22-6-3-14-27-18-22/h1,3,5-12,14-15,18-19,26,29H,2,4,13,16-17H2
InChIKeyYSWJSANMOPLFSY-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.80
Rot. Bonds10

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

N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 155546415) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID155546415
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIInChI=1S/C25H26N4O2S/c30-32(31,25-7-1-5-23-19-28-15-12-24(23)25)29-17-16-26-13-2-4-20-8-10-21(11-9-20)22-6-3-14-27-18-22/h1,3,5-12,14-15,18-19,26,29H,2,4,13,16-17H2
InChIKeyYSWJSANMOPLFSY-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
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-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide (CID 155546415) is N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is YSWJSANMOPLFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-32(31,25-7-1-5-23-19-28-15-12-24(23)25)29-17-16-26-13-2-4-20-8-10-21(11-9-20)22-6-3-14-27-18-22/h1,3,5-12,14-15,18-19,26,29H,2,4,13,16-17H2.
What are the key properties of N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 446.58 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 155546415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).