N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide

C13H20N2O3S — CID 43591485

IUPACN-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
SMILESCCOCCNS(=O)(=O)c1cccc2c1CCNC2
InChIInChI=1S/C13H20N2O3S/c1-2-18-9-8-15-19(16,17)13-5-3-4-11-10-14-7-6-12(11)13/h3-5,14-15H,2,6-10H2,1H3
InChIKeyGAGJYKZPUUDURY-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.65
Rot. Bonds6

About N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide

N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide (PubChem CID 43591485) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
PubChem CID43591485
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
SMILESCCOCCNS(=O)(=O)c1cccc2c1CCNC2
InChIInChI=1S/C13H20N2O3S/c1-2-18-9-8-15-19(16,17)13-5-3-4-11-10-14-7-6-12(11)13/h3-5,14-15H,2,6-10H2,1H3
InChIKeyGAGJYKZPUUDURY-UHFFFAOYSA-N
XLogP0.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.65
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

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide
CID 5226
4-(2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylsulfonyl)morpholine
CID 44573223
2-methyl-N-[[4-[2-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]phenyl]methyl]propan-1-amine
CID 44599984
3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10108068
3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10634951
N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11196556
3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11244672
N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10425899
3-Hydroxymethyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid ethylamide
CID 11208994
3-Hydroxymethyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid propylamide
CID 11232465
(R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid ethylamide
CID 11312887
(R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid propylamide
CID 11438678

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide (CID 43591485) is N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide is CCOCCNS(=O)(=O)c1cccc2c1CCNC2.
What is the InChIKey of N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
The InChIKey is GAGJYKZPUUDURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-18-9-8-15-19(16,17)13-5-3-4-11-10-14-7-6-12(11)13/h3-5,14-15H,2,6-10H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide?
N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide is sourced from PubChem (CID 43591485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).