N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide

C12H15N5O2S — CID 3546

IUPAC2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine
SMILESC1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N
InChIInChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)
InChIKeyMZNDNBFMSVMUCX-UHFFFAOYSA-N
MW293.35 g/mol
LogP-0.50
Rot. Bonds5

About N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide

N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide (PubChem CID 3546) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine.

Molecular Properties

Compound NameN-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
PubChem CID3546
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine
SMILESC1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N
InChIInChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)
InChIKeyMZNDNBFMSVMUCX-UHFFFAOYSA-N
XLogP-0.50
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
Fasudil
CID 3547
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
Fasudil Hydrochloride
CID 163751
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Ripasudil
CID 9863672
N-(2-Aminoethyl)-5-chloro-8-isoquinolinesulfonamide
CID 129236
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
iso-H 7
CID 1352
5-Isoquinolinesulfonic acid
CID 241599

Frequently Asked Questions

What is the IUPAC name of N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide?
The IUPAC name of N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide (CID 3546) is 2-[2-(isoquinolin-5-ylsulfonylamino)ethyl]guanidine.
What is the SMILES notation for N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide?
The canonical SMILES for N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide is C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N.
What is the InChIKey of N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide?
The InChIKey is MZNDNBFMSVMUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16).
What are the key properties of N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide?
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide has a molecular weight of 293.35 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide is sourced from PubChem (CID 3546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).