N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride

C23H33ClN2O2S — CID 68967870

IUPACN-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)NCCCCCN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C23H32N2O2S.ClH/c1-19(2)20-10-12-23(13-11-20)28(26,27)24-15-6-3-7-16-25-17-14-21-8-4-5-9-22(21)18-25;/h4-5,8-13,19,24H,3,6-7,14-18H2,1-2H3;1H
InChIKeyIWYYXPFHUFYYGK-UHFFFAOYSA-N
MW437.05 g/mol
LogP4.74
Rot. Bonds9

About N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride

N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 68967870) has the molecular formula C23H33ClN2O2S and a molecular weight of 437.05 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID68967870
Molecular FormulaC23H33ClN2O2S
Molecular Weight437.05 g/mol
Exact Mass436.20
IUPAC NameN-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)NCCCCCN2CCc3ccccc3C2)cc1.Cl
InChIInChI=1S/C23H32N2O2S.ClH/c1-19(2)20-10-12-23(13-11-20)28(26,27)24-15-6-3-7-16-25-17-14-21-8-4-5-9-22(21)18-25;/h4-5,8-13,19,24H,3,6-7,14-18H2,1-2H3;1H
InChIKeyIWYYXPFHUFYYGK-UHFFFAOYSA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.05
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
CID 143182411
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
CID 21092413
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (CID 68967870) is N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)c1ccc(S(=O)(=O)NCCCCCN2CCc3ccccc3C2)cc1.Cl.
What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is IWYYXPFHUFYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S.ClH/c1-19(2)20-10-12-23(13-11-20)28(26,27)24-15-6-3-7-16-25-17-14-21-8-4-5-9-22(21)18-25;/h4-5,8-13,19,24H,3,6-7,14-18H2,1-2H3;1H.
What are the key properties of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 437.05 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 68967870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).