2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine

C12H14ClN5O2S — CID 3064776

IUPAC2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine
SMILESNC(N)=NCCNS(=O)(=O)c1cccc2c(Cl)nccc12
InChIInChI=1S/C12H14ClN5O2S/c13-11-9-2-1-3-10(8(9)4-5-16-11)21(19,20)18-7-6-17-12(14)15/h1-5,18H,6-7H2,(H4,14,15,17)
InChIKeyVHELGNICRNEAEG-UHFFFAOYSA-N
MW327.80 g/mol
LogP0.44
Rot. Bonds5

About 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine

2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine (PubChem CID 3064776) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine
PubChem CID3064776
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine
SMILESNC(N)=NCCNS(=O)(=O)c1cccc2c(Cl)nccc12
InChIInChI=1S/C12H14ClN5O2S/c13-11-9-2-1-3-10(8(9)4-5-16-11)21(19,20)18-7-6-17-12(14)15/h1-5,18H,6-7H2,(H4,14,15,17)
InChIKeyVHELGNICRNEAEG-UHFFFAOYSA-N
XLogP0.44
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine (CID 3064776) is 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine is NC(N)=NCCNS(=O)(=O)c1cccc2c(Cl)nccc12.
What is the InChIKey of 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine?
The InChIKey is VHELGNICRNEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c13-11-9-2-1-3-10(8(9)4-5-16-11)21(19,20)18-7-6-17-12(14)15/h1-5,18H,6-7H2,(H4,14,15,17).
What are the key properties of 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine?
2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine has a molecular weight of 327.80 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-chloroisoquinolin-5-yl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 3064776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).