8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C12H19N3O3S — CID 114816263

IUPAC8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOCCNS(=O)(=O)N1CCc2cccc(N)c2C1
InChIInChI=1S/C12H19N3O3S/c1-18-8-6-14-19(16,17)15-7-5-10-3-2-4-12(13)11(10)9-15/h2-4,14H,5-9,13H2,1H3
InChIKeyZXCXVAVNKMFVSX-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.11
Rot. Bonds5

About 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 114816263) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID114816263
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOCCNS(=O)(=O)N1CCc2cccc(N)c2C1
InChIInChI=1S/C12H19N3O3S/c1-18-8-6-14-19(16,17)15-7-5-10-3-2-4-12(13)11(10)9-15/h2-4,14H,5-9,13H2,1H3
InChIKeyZXCXVAVNKMFVSX-UHFFFAOYSA-N
XLogP0.11
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 114816015
2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 55014169
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 114524084
5-amino-N-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816018
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604
N-(2-methoxyethyl)azetidine-1-sulfonamide
CID 164583733
5-amino-N-(2-methoxyethyl)naphthalene-1-sulfonamide
CID 15680791
2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523766
2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523706
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523736
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 114816263) is 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COCCNS(=O)(=O)N1CCc2cccc(N)c2C1.
What is the InChIKey of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is ZXCXVAVNKMFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-18-8-6-14-19(16,17)15-7-5-10-3-2-4-12(13)11(10)9-15/h2-4,14H,5-9,13H2,1H3.
What are the key properties of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 285.37 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 114816263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).