N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide

C25H27N5O3S — CID 154945582

IUPACN-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide
SMILESCC(CNCC(C)(O)c1ccccc1)N(c1cccnn1)S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C25H27N5O3S/c1-19(16-27-18-25(2,31)22-7-4-3-5-8-22)30(24-9-6-13-28-29-24)34(32,33)23-11-10-21-17-26-14-12-20(21)15-23/h3-15,17,19,27,31H,16,18H2,1-2H3
InChIKeyRIPKTSHQZVJRSW-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.11
Rot. Bonds9

About N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide

N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide (PubChem CID 154945582) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide
PubChem CID154945582
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide
SMILESCC(CNCC(C)(O)c1ccccc1)N(c1cccnn1)S(=O)(=O)c1ccc2cnccc2c1
InChIInChI=1S/C25H27N5O3S/c1-19(16-27-18-25(2,31)22-7-4-3-5-8-22)30(24-9-6-13-28-29-24)34(32,33)23-11-10-21-17-26-14-12-20(21)15-23/h3-15,17,19,27,31H,16,18H2,1-2H3
InChIKeyRIPKTSHQZVJRSW-UHFFFAOYSA-N
XLogP3.11
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]isoquinoline-6-sulfonamide;hydrochloride
CID 76527298
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
2-methyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115219667
tert-butyl N-[2-[butyl(isoquinolin-6-ylsulfonyl)amino]ethyl]carbamate
CID 118630398
N-(2-aminoethyl)-N-(5-isoquinolin-6-yl-3-pyridinyl)-4-phenylbenzenesulfonamide
CID 90974765
N-[1-(prop-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 76527234
2-isoquinolin-6-ylpropan-2-ol
CID 117280841
1-(2-aminoethylamino)-2-phenylpropan-2-ol
CID 62374351
N-[(2S)-1-(but-2-enylamino)propan-2-yl]isoquinoline-6-sulfonamide;dihydrochloride
CID 141334118
N-isoquinolin-6-ylformamide;2-phenylpropan-1-amine
CID 155582866
3-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide
CID 91099751

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide?
The IUPAC name of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide (CID 154945582) is N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide?
The canonical SMILES for N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide is CC(CNCC(C)(O)c1ccccc1)N(c1cccnn1)S(=O)(=O)c1ccc2cnccc2c1.
What is the InChIKey of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide?
The InChIKey is RIPKTSHQZVJRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-19(16-27-18-25(2,31)22-7-4-3-5-8-22)30(24-9-6-13-28-29-24)34(32,33)23-11-10-21-17-26-14-12-20(21)15-23/h3-15,17,19,27,31H,16,18H2,1-2H3.
What are the key properties of N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide?
N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-hydroxy-2-phenylpropyl)amino]propan-2-yl]-N-pyridazin-3-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 154945582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).