2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine

C14H18ClN5O2S — CID 54344054

IUPAC2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C14H18ClN5O2S/c1-3-20(4-2)23(21,22)9-5-6-10-11(7-9)13(19-14(16)17)18-8-12(10)15/h5-8H,3-4H2,1-2H3,(H4,16,17,18,19)
InChIKeyPIASOKJSBZSMIH-UHFFFAOYSA-N
MW355.85 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine

2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine (PubChem CID 54344054) has the molecular formula C14H18ClN5O2S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
PubChem CID54344054
Molecular FormulaC14H18ClN5O2S
Molecular Weight355.85 g/mol
Exact Mass355.09
IUPAC Name2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
SMILESCCN(CC)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C14H18ClN5O2S/c1-3-20(4-2)23(21,22)9-5-6-10-11(7-9)13(19-14(16)17)18-8-12(10)15/h5-8H,3-4H2,1-2H3,(H4,16,17,18,19)
InChIKeyPIASOKJSBZSMIH-UHFFFAOYSA-N
XLogP1.82
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 51.82
H-Bond Donors ≤ 52
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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Related Compounds

2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
CID 59106399
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 59106431
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 18698232
butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
CID 70137886
[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
CID 87991956
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
CID 16657953
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 18698207
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-propylamino]cyclopentane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclopentyl)-N-propylisoquinoline-7-sulfonamide
CID 162063663
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
CID 57257304
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
CID 157271652

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine (CID 54344054) is 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine is CCN(CC)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine?
The InChIKey is PIASOKJSBZSMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2S/c1-3-20(4-2)23(21,22)9-5-6-10-11(7-9)13(19-14(16)17)18-8-12(10)15/h5-8H,3-4H2,1-2H3,(H4,16,17,18,19).
What are the key properties of 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine?
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine has a molecular weight of 355.85 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine is sourced from PubChem (CID 54344054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).