2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine

C10H10ClN5O2S — CID 16658353

IUPAC2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12
InChIInChI=1S/C10H10ClN5O2S/c11-8-4-15-9(16-10(12)13)7-3-5(19(14,17)18)1-2-6(7)8/h1-4H,(H2,14,17,18)(H4,12,13,15,16)
InChIKeyFXVHAOFNNRNCRJ-UHFFFAOYSA-N
MW299.74 g/mol
LogP0.44
Rot. Bonds2

About 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine

2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine (PubChem CID 16658353) has the molecular formula C10H10ClN5O2S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine.

Molecular Properties

Compound Name2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine
PubChem CID16658353
Molecular FormulaC10H10ClN5O2S
Molecular Weight299.74 g/mol
Exact Mass299.02
IUPAC Name2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12
InChIInChI=1S/C10H10ClN5O2S/c11-8-4-15-9(16-10(12)13)7-3-5(19(14,17)18)1-2-6(7)8/h1-4H,(H2,14,17,18)(H4,12,13,15,16)
InChIKeyFXVHAOFNNRNCRJ-UHFFFAOYSA-N
XLogP0.44
TPSA137.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine?
The IUPAC name of 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine (CID 16658353) is 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine.
What is the SMILES notation for 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine?
The canonical SMILES for 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine is NC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12.
What is the InChIKey of 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine?
The InChIKey is FXVHAOFNNRNCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2S/c11-8-4-15-9(16-10(12)13)7-3-5(19(14,17)18)1-2-6(7)8/h1-4H,(H2,14,17,18)(H4,12,13,15,16).
What are the key properties of 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine?
2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine has a molecular weight of 299.74 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-7-sulfamoylisoquinolin-1-yl)guanidine is sourced from PubChem (CID 16658353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).