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

C13H17N5O2S — CID 14416491

IUPAC1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H17N5O2S/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)
InChIKeyAFCFMVZRLLLQKH-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.05
Rot. Bonds5

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

1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine (PubChem CID 14416491) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine
PubChem CID14416491
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H17N5O2S/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)
InChIKeyAFCFMVZRLLLQKH-UHFFFAOYSA-N
XLogP0.05
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.05
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?
The IUPAC name of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine (CID 14416491) is 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine is C/N=C(\N)NCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine?
The InChIKey is AFCFMVZRLLLQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/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).
What are the key properties of 1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine?
1-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-2-methylguanidine has a molecular weight of 307.38 g/mol, XLogP of 0.05, 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 is sourced from PubChem (CID 14416491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).