N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide

C20H23N3O2S — CID 76534593

IUPACN-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide
SMILESCC(CNCCc1ccccc1)NS(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C20H23N3O2S/c1-16(14-21-11-9-17-5-3-2-4-6-17)23-26(24,25)20-8-7-19-15-22-12-10-18(19)13-20/h2-8,10,12-13,15-16,21,23H,9,11,14H2,1H3
InChIKeyNXTQXJAPUPOLQV-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.73
Rot. Bonds8

About N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide

N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide (PubChem CID 76534593) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide
PubChem CID76534593
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide
SMILESCC(CNCCc1ccccc1)NS(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C20H23N3O2S/c1-16(14-21-11-9-17-5-3-2-4-6-17)23-26(24,25)20-8-7-19-15-22-12-10-18(19)13-20/h2-8,10,12-13,15-16,21,23H,9,11,14H2,1H3
InChIKeyNXTQXJAPUPOLQV-UHFFFAOYSA-N
XLogP2.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.73
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

N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide
CID 76527354
N-[(2R)-1-(ethylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 57411489
N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride
CID 76527298
N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 76527234
N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 141334118
N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 142717137
4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid
CID 163660214
N-[(2S)-1-[[(2R)-butan-2-yl]amino]propan-2-yl]naphthalene-2-sulfonamide
CID 163796605
N-[1-(4-methylphenyl)propyl]isoquinoline-6-sulfonamide
CID 164954176
N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide
CID 164954177
4-ethyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 7765610
4-ethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3870865

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide?
The IUPAC name of N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide (CID 76534593) is N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide?
The canonical SMILES for N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide is CC(CNCCc1ccccc1)NS(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide?
The InChIKey is NXTQXJAPUPOLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-16(14-21-11-9-17-5-3-2-4-6-17)23-26(24,25)20-8-7-19-15-22-12-10-18(19)13-20/h2-8,10,12-13,15-16,21,23H,9,11,14H2,1H3.
What are the key properties of N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide?
N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide is sourced from PubChem (CID 76534593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).