N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride

C21H26ClN3O3S — CID 76527298

IUPACN-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride
SMILESCC(CNCC(C)(O)c1ccccc1)NS(=O)(=O)c1ccc2cnccc2c1.Cl
InChIInChI=1S/C21H25N3O3S.ClH/c1-16(13-23-15-21(2,25)19-6-4-3-5-7-19)24-28(26,27)20-9-8-18-14-22-11-10-17(18)12-20;/h3-12,14,16,23-25H,13,15H2,1-2H3;1H
InChIKeyZGUYHKLWXDWQGA-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.82
Rot. Bonds8

About N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride

N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride (PubChem CID 76527298) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride
PubChem CID76527298
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride
SMILESCC(CNCC(C)(O)c1ccccc1)NS(=O)(=O)c1ccc2cnccc2c1.Cl
InChIInChI=1S/C21H25N3O3S.ClH/c1-16(13-23-15-21(2,25)19-6-4-3-5-7-19)24-28(26,27)20-9-8-18-14-22-11-10-17(18)12-20;/h3-12,14,16,23-25H,13,15H2,1-2H3;1H
InChIKeyZGUYHKLWXDWQGA-UHFFFAOYSA-N
XLogP2.82
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(ethylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 57411489
N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide
CID 76534593
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-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide
CID 154945582
N-[1-[3-(4-bromophenyl)prop-2-enylamino]propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 142717137
N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide
CID 76527354
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
(6R)-4-amino-6-(isoquinolin-6-ylmethylamino)-2-phenylheptan-2-ol
CID 157134711
N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide
CID 164954177
N-[(2R)-5-methylhexan-2-yl]naphthalene-2-sulfonamide
CID 31481331

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride?
The IUPAC name of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride (CID 76527298) is N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride?
The canonical SMILES for N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride is CC(CNCC(C)(O)c1ccccc1)NS(=O)(=O)c1ccc2cnccc2c1.Cl.
What is the InChIKey of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride?
The InChIKey is ZGUYHKLWXDWQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S.ClH/c1-16(13-23-15-21(2,25)19-6-4-3-5-7-19)24-28(26,27)20-9-8-18-14-22-11-10-17(18)12-20;/h3-12,14,16,23-25H,13,15H2,1-2H3;1H.
What are the key properties of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride?
N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride has a molecular weight of 435.98 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride is sourced from PubChem (CID 76527298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).