N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C25H36N2O2S — CID 21092347

IUPACN-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCCCCN2CCc3ccccc3C2)c(C)c1C
InChIInChI=1S/C25H36N2O2S/c1-18-19(2)21(4)25(22(5)20(18)3)30(28,29)26-14-9-6-10-15-27-16-13-23-11-7-8-12-24(23)17-27/h7-8,11-12,26H,6,9-10,13-17H2,1-5H3
InChIKeyWJVCVZHSPUIUJT-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.74
Rot. Bonds8

About N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 21092347) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID21092347
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC NameN-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCCCCN2CCc3ccccc3C2)c(C)c1C
InChIInChI=1S/C25H36N2O2S/c1-18-19(2)21(4)25(22(5)20(18)3)30(28,29)26-14-9-6-10-15-27-16-13-23-11-7-8-12-24(23)17-27/h7-8,11-12,26H,6,9-10,13-17H2,1-5H3
InChIKeyWJVCVZHSPUIUJT-UHFFFAOYSA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
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-methoxy-2,3,6-trimethylbenzenesulfonamide;hydrochloride
CID 21092277
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
CID 21092413
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 21091819
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 21092347) is N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCCCCN2CCc3ccccc3C2)c(C)c1C.
What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is WJVCVZHSPUIUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-18-19(2)21(4)25(22(5)20(18)3)30(28,29)26-14-9-6-10-15-27-16-13-23-11-7-8-12-24(23)17-27/h7-8,11-12,26H,6,9-10,13-17H2,1-5H3.
What are the key properties of N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 428.64 g/mol, XLogP of 4.74, 8 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]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 21092347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).