N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide

C12H15N3O3S — CID 106537595

IUPACN-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nccc2ccc(O)cc12
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)15-7-6-14-12-11-8-10(16)3-2-9(11)4-5-13-12/h2-5,8,15-16H,6-7H2,1H3,(H,13,14)
InChIKeyMPIRMWWIVIGKNB-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.90
Rot. Bonds5

About N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide

N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide (PubChem CID 106537595) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
PubChem CID106537595
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nccc2ccc(O)cc12
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)15-7-6-14-12-11-8-10(16)3-2-9(11)4-5-13-12/h2-5,8,15-16H,6-7H2,1H3,(H,13,14)
InChIKeyMPIRMWWIVIGKNB-UHFFFAOYSA-N
XLogP0.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]-1,1-dimethylurea
CID 106539324
1-(5-methylhexylamino)isoquinolin-7-ol
CID 106539204
1-[2-(azepan-1-yl)ethylamino]isoquinolin-7-ol
CID 106537916
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]acetate
CID 106537658
1-(2,2-dimethylhydrazinyl)isoquinolin-7-ol
CID 106539287
1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol
CID 106543172
2-[(7-hydroxyisoquinolin-1-yl)amino]-N-(2-methoxyethyl)acetamide
CID 106539384
1-(2-pyridin-3-ylethylamino)isoquinolin-7-ol
CID 106537689
1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol
CID 106538776
3-chloro-2-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 107061881
1-[(4-hydroxy-2-methylbutyl)amino]isoquinolin-7-ol
CID 106538999
1-[2-(cyclopenten-1-yl)ethylamino]isoquinolin-7-ol
CID 106177647

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide (CID 106537595) is N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nccc2ccc(O)cc12.
What is the InChIKey of N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide?
The InChIKey is MPIRMWWIVIGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(17,18)15-7-6-14-12-11-8-10(16)3-2-9(11)4-5-13-12/h2-5,8,15-16H,6-7H2,1H3,(H,13,14).
What are the key properties of N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide?
N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-hydroxyisoquinolin-1-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 106537595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).