N-(4-aminobutyl)isoquinoline-5-sulfonamide

C13H17N3O2S — CID 13231162

IUPACN-(4-aminobutyl)isoquinoline-5-sulfonamide
SMILESNCCCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H17N3O2S/c14-7-1-2-8-16-19(17,18)13-5-3-4-11-10-15-9-6-12(11)13/h3-6,9-10,16H,1-2,7-8,14H2
InChIKeyFHRRATMJUOJBHY-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.25
Rot. Bonds6

About N-(4-aminobutyl)isoquinoline-5-sulfonamide

N-(4-aminobutyl)isoquinoline-5-sulfonamide (PubChem CID 13231162) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(4-aminobutyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)isoquinoline-5-sulfonamide
PubChem CID13231162
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(4-aminobutyl)isoquinoline-5-sulfonamide
SMILESNCCCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H17N3O2S/c14-7-1-2-8-16-19(17,18)13-5-3-4-11-10-15-9-6-12(11)13/h3-6,9-10,16H,1-2,7-8,14H2
InChIKeyFHRRATMJUOJBHY-UHFFFAOYSA-N
XLogP1.25
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Fasudil
CID 3547
1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Fasudil Hydrochloride
CID 163751
Ripasudil
CID 9863672
N-(2-Aminoethyl)-5-chloro-8-isoquinolinesulfonamide
CID 129236
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
H-1152
CID 448043
8-Quinolinesulfonamide
CID 94464
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(4-aminobutyl)isoquinoline-5-sulfonamide (CID 13231162) is N-(4-aminobutyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)isoquinoline-5-sulfonamide is NCCCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-aminobutyl)isoquinoline-5-sulfonamide?
The InChIKey is FHRRATMJUOJBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-7-1-2-8-16-19(17,18)13-5-3-4-11-10-15-9-6-12(11)13/h3-6,9-10,16H,1-2,7-8,14H2.
What are the key properties of N-(4-aminobutyl)isoquinoline-5-sulfonamide?
N-(4-aminobutyl)isoquinoline-5-sulfonamide has a molecular weight of 279.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 13231162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).