ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine

C15H21N3O4S — CID 86738336

IUPACethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine
SMILESCCS(=O)(=O)O.Nc1cc2ccccc2c(C2CNCCO2)n1
InChIInChI=1S/C13H15N3O.C2H6O3S/c14-12-7-9-3-1-2-4-10(9)13(16-12)11-8-15-5-6-17-11;1-2-6(3,4)5/h1-4,7,11,15H,5-6,8H2,(H2,14,16);2H2,1H3,(H,3,4,5)
InChIKeyMKFQXGOFWZPUPG-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.37
Rot. Bonds2

About ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine

ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine (PubChem CID 86738336) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine.

Molecular Properties

Compound Nameethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine
PubChem CID86738336
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine
SMILESCCS(=O)(=O)O.Nc1cc2ccccc2c(C2CNCCO2)n1
InChIInChI=1S/C13H15N3O.C2H6O3S/c14-12-7-9-3-1-2-4-10(9)13(16-12)11-8-15-5-6-17-11;1-2-6(3,4)5/h1-4,7,11,15H,5-6,8H2,(H2,14,16);2H2,1H3,(H,3,4,5)
InChIKeyMKFQXGOFWZPUPG-UHFFFAOYSA-N
XLogP1.37
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-cinnolin-3-ylmorpholine
CID 116988006
2-(2-methylquinazolin-4-yl)-1,4-oxazepane
CID 82664516
2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one
CID 178029081
N-(2-hydroxyethyl)-N-methyl-2-[(2R)-morpholin-2-yl]quinoline-4-carboxamide
CID 124994060
N-(2-hydroxyethyl)-2-[(2R)-morpholin-2-yl]quinoline-4-carboxamide
CID 125006709
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine
CID 120834903
2-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)morpholine
CID 62716226
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120834902
morpholin-4-yl-(2-morpholin-2-ylquinolin-4-yl)methanone
CID 110089333
(2-morpholin-2-yl-3-pyridinyl) hypobromite
CID 151320641
azane;2-phenylmorpholine
CID 174664757
1-[4-[(2-morpholin-2-ylphenyl)methyl]phenyl]butan-2-one
CID 174790894

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine?
The IUPAC name of ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine (CID 86738336) is ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine.
What is the SMILES notation for ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine?
The canonical SMILES for ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine is CCS(=O)(=O)O.Nc1cc2ccccc2c(C2CNCCO2)n1.
What is the InChIKey of ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine?
The InChIKey is MKFQXGOFWZPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C2H6O3S/c14-12-7-9-3-1-2-4-10(9)13(16-12)11-8-15-5-6-17-11;1-2-6(3,4)5/h1-4,7,11,15H,5-6,8H2,(H2,14,16);2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine?
ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine has a molecular weight of 339.42 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;1-morpholin-2-ylisoquinolin-3-amine is sourced from PubChem (CID 86738336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).