2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine

C18H19N5O2S — CID 70089616

IUPAC2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine
SMILESNC(N)=Nc1ccccc1CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C18H19N5O2S/c19-18(20)23-16-6-2-1-4-13(16)8-11-22-26(24,25)17-7-3-5-14-12-21-10-9-15(14)17/h1-7,9-10,12,22H,8,11H2,(H4,19,20,23)
InChIKeyFGCVHMHVROWVJC-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.66
Rot. Bonds6

About 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine

2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine (PubChem CID 70089616) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine
PubChem CID70089616
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine
SMILESNC(N)=Nc1ccccc1CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C18H19N5O2S/c19-18(20)23-16-6-2-1-4-13(16)8-11-22-26(24,25)17-7-3-5-14-12-21-10-9-15(14)17/h1-7,9-10,12,22H,8,11H2,(H4,19,20,23)
InChIKeyFGCVHMHVROWVJC-UHFFFAOYSA-N
XLogP1.66
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
CID 106308158
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
CID 70087930
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine?
The IUPAC name of 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine (CID 70089616) is 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine.
What is the SMILES notation for 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine?
The canonical SMILES for 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine is NC(N)=Nc1ccccc1CCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine?
The InChIKey is FGCVHMHVROWVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c19-18(20)23-16-6-2-1-4-13(16)8-11-22-26(24,25)17-7-3-5-14-12-21-10-9-15(14)17/h1-7,9-10,12,22H,8,11H2,(H4,19,20,23).
What are the key properties of 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine?
2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine has a molecular weight of 369.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]phenyl]guanidine is sourced from PubChem (CID 70089616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).