N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide

C21H24N2O3S — CID 126792069

IUPACN-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide
SMILESCCC(C)(O)CN(Cc1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H24N2O3S/c1-3-21(2,24)16-23(15-17-8-5-4-6-9-17)27(25,26)20-11-7-10-18-14-22-13-12-19(18)20/h4-14,24H,3,15-16H2,1-2H3
InChIKeyNXXJZJPUXRXEGY-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.59
Rot. Bonds7

About N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide

N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide (PubChem CID 126792069) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide
PubChem CID126792069
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide
SMILESCCC(C)(O)CN(Cc1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H24N2O3S/c1-3-21(2,24)16-23(15-17-8-5-4-6-9-17)27(25,26)20-11-7-10-18-14-22-13-12-19(18)20/h4-14,24H,3,15-16H2,1-2H3
InChIKeyNXXJZJPUXRXEGY-UHFFFAOYSA-N
XLogP3.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2S)-2-hydroxy-2-methylbutyl]pyridine-3-sulfonamide
CID 99789218
ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
CID 3839401
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-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide (CID 126792069) is N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide is CCC(C)(O)CN(Cc1ccccc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide?
The InChIKey is NXXJZJPUXRXEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-21(2,24)16-23(15-17-8-5-4-6-9-17)27(25,26)20-11-7-10-18-14-22-13-12-19(18)20/h4-14,24H,3,15-16H2,1-2H3.
What are the key properties of N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide?
N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxy-2-methylbutyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 126792069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).