2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine

C16H15N5O2S — CID 16658631

IUPAC2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIInChI=1S/C16H15N5O2S/c17-16(18)20-15-14-10-13(7-6-11(14)8-9-19-15)24(22,23)21-12-4-2-1-3-5-12/h1-10,21H,(H4,17,18,19,20)
InChIKeyNNEJXIJKGKRBBF-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.94
Rot. Bonds4

About 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine

2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine (PubChem CID 16658631) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine
PubChem CID16658631
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIInChI=1S/C16H15N5O2S/c17-16(18)20-15-14-10-13(7-6-11(14)8-9-19-15)24(22,23)21-12-4-2-1-3-5-12/h1-10,21H,(H4,17,18,19,20)
InChIKeyNNEJXIJKGKRBBF-UHFFFAOYSA-N
XLogP1.94
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.94
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-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine (CID 16658631) is 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine is NC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12.
What is the InChIKey of 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine?
The InChIKey is NNEJXIJKGKRBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c17-16(18)20-15-14-10-13(7-6-11(14)8-9-19-15)24(22,23)21-12-4-2-1-3-5-12/h1-10,21H,(H4,17,18,19,20).
What are the key properties of 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine?
2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine has a molecular weight of 341.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(phenylsulfamoyl)isoquinolin-1-yl]guanidine is sourced from PubChem (CID 16658631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).