N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide

C17H19N3O2S2 — CID 71376957

IUPACN-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide
SMILESNCCN(CCc1ccsc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C17H19N3O2S2/c18-7-10-20(9-5-14-6-11-23-13-14)24(21,22)17-3-1-2-15-12-19-8-4-16(15)17/h1-4,6,8,11-13H,5,7,9-10,18H2
InChIKeyYBFZYAFXZCUEBC-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.49
Rot. Bonds7

About N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide

N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide (PubChem CID 71376957) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide
PubChem CID71376957
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide
SMILESNCCN(CCc1ccsc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C17H19N3O2S2/c18-7-10-20(9-5-14-6-11-23-13-14)24(21,22)17-3-1-2-15-12-19-8-4-16(15)17/h1-4,6,8,11-13H,5,7,9-10,18H2
InChIKeyYBFZYAFXZCUEBC-UHFFFAOYSA-N
XLogP2.49
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-(2-aminoethyl)-N-cyclobutylisoquinoline-5-sulfonamide
CID 102874432
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
CID 71376942
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 43681310
N-(2-aminoethyl)-N-(2-phenylethyl)-4-(trifluoromethyl)pyridine-3-sulfonamide
CID 120895656
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide (CID 71376957) is N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide is NCCN(CCc1ccsc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide?
The InChIKey is YBFZYAFXZCUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c18-7-10-20(9-5-14-6-11-23-13-14)24(21,22)17-3-1-2-15-12-19-8-4-16(15)17/h1-4,6,8,11-13H,5,7,9-10,18H2.
What are the key properties of N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide?
N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide has a molecular weight of 361.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 71376957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).