N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide

C27H24N4O2S — CID 155545928

IUPACN-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCc1ccc2cc(-c3cccnc3)ccc2c1)c1cccc2cnccc12
InChIInChI=1S/C27H24N4O2S/c32-34(33,27-5-1-3-25-19-29-12-10-26(25)27)31-14-13-30-17-20-6-7-22-16-23(9-8-21(22)15-20)24-4-2-11-28-18-24/h1-12,15-16,18-19,30-31H,13-14,17H2
InChIKeyCACFDXCYYOBHIN-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.52
Rot. Bonds8

About N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 155545928) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID155545928
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC NameN-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCc1ccc2cc(-c3cccnc3)ccc2c1)c1cccc2cnccc12
InChIInChI=1S/C27H24N4O2S/c32-34(33,27-5-1-3-25-19-29-12-10-26(25)27)31-14-13-30-17-20-6-7-22-16-23(9-8-21(22)15-20)24-4-2-11-28-18-24/h1-12,15-16,18-19,30-31H,13-14,17H2
InChIKeyCACFDXCYYOBHIN-UHFFFAOYSA-N
XLogP4.52
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.52
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-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide (CID 155545928) is N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCc1ccc2cc(-c3cccnc3)ccc2c1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is CACFDXCYYOBHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c32-34(33,27-5-1-3-25-19-29-12-10-26(25)27)31-14-13-30-17-20-6-7-22-16-23(9-8-21(22)15-20)24-4-2-11-28-18-24/h1-12,15-16,18-19,30-31H,13-14,17H2.
What are the key properties of N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 468.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 155545928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).