2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine

C13H17N5O2S — CID 70087930

IUPAC2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
SMILESCCC(N=C(N)N)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H17N5O2S/c1-2-12(17-13(14)15)18-21(19,20)11-5-3-4-9-8-16-7-6-10(9)11/h3-8,12,18H,2H2,1H3,(H4,14,15,17)
InChIKeyIORQGDUEDIINEM-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.52
Rot. Bonds5

About 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine

2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine (PubChem CID 70087930) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine.

Molecular Properties

Compound Name2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
PubChem CID70087930
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
SMILESCCC(N=C(N)N)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H17N5O2S/c1-2-12(17-13(14)15)18-21(19,20)11-5-3-4-9-8-16-7-6-10(9)11/h3-8,12,18H,2H2,1H3,(H4,14,15,17)
InChIKeyIORQGDUEDIINEM-UHFFFAOYSA-N
XLogP0.52
TPSA123.46 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 ≤ 50.52
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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Related Compounds

N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
CID 22876291
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307

Frequently Asked Questions

What is the IUPAC name of 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine?
The IUPAC name of 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine (CID 70087930) is 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine.
What is the SMILES notation for 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine?
The canonical SMILES for 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine is CCC(N=C(N)N)NS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine?
The InChIKey is IORQGDUEDIINEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-12(17-13(14)15)18-21(19,20)11-5-3-4-9-8-16-7-6-10(9)11/h3-8,12,18H,2H2,1H3,(H4,14,15,17).
What are the key properties of 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine?
2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine has a molecular weight of 307.38 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine is sourced from PubChem (CID 70087930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).