1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride

C13H18ClN5O2S — CID 14416492

IUPAC1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)NCCNS(=O)(=O)c1cccc2cnccc12.Cl
InChIInChI=1S/C13H17N5O2S.ClH/c1-15-13(14)17-7-8-18-21(19,20)12-4-2-3-10-9-16-6-5-11(10)12;/h2-6,9,18H,7-8H2,1H3,(H3,14,15,17);1H
InChIKeySWPJCVWKQKXVRS-UHFFFAOYSA-N
MW343.84 g/mol
LogP0.47
Rot. Bonds5

About 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride

1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride (PubChem CID 14416492) has the molecular formula C13H18ClN5O2S and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride
PubChem CID14416492
Molecular FormulaC13H18ClN5O2S
Molecular Weight343.84 g/mol
Exact Mass343.09
IUPAC Name1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride
SMILESC/N=C(\N)NCCNS(=O)(=O)c1cccc2cnccc12.Cl
InChIInChI=1S/C13H17N5O2S.ClH/c1-15-13(14)17-7-8-18-21(19,20)12-4-2-3-10-9-16-6-5-11(10)12;/h2-6,9,18H,7-8H2,1H3,(H3,14,15,17);1H
InChIKeySWPJCVWKQKXVRS-UHFFFAOYSA-N
XLogP0.47
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride?
The IUPAC name of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride (CID 14416492) is 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride.
What is the SMILES notation for 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride?
The canonical SMILES for 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride is C/N=C(\N)NCCNS(=O)(=O)c1cccc2cnccc12.Cl.
What is the InChIKey of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride?
The InChIKey is SWPJCVWKQKXVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S.ClH/c1-15-13(14)17-7-8-18-21(19,20)12-4-2-3-10-9-16-6-5-11(10)12;/h2-6,9,18H,7-8H2,1H3,(H3,14,15,17);1H.
What are the key properties of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride?
1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride has a molecular weight of 343.84 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine;hydrochloride is sourced from PubChem (CID 14416492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).