N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide

C19H22N4O3S — CID 58859292

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2nonc12
InChIInChI=1S/C19H22N4O3S/c24-27(25,18-9-5-8-17-19(18)22-26-21-17)20-11-3-4-12-23-13-10-15-6-1-2-7-16(15)14-23/h1-2,5-9,20H,3-4,10-14H2
InChIKeySTWDDKADFRJIEQ-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.34
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 58859292) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID58859292
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2nonc12
InChIInChI=1S/C19H22N4O3S/c24-27(25,18-9-5-8-17-19(18)22-26-21-17)20-11-3-4-12-23-13-10-15-6-1-2-7-16(15)14-23/h1-2,5-9,20H,3-4,10-14H2
InChIKeySTWDDKADFRJIEQ-UHFFFAOYSA-N
XLogP2.34
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859297
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,1,3-benzoxadiazole-4-sulfonamide;hydrochloride
CID 140534314
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylbenzenesulfonamide;hydrochloride
CID 21091864
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 58859292) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2nonc12.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is STWDDKADFRJIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-27(25,18-9-5-8-17-19(18)22-26-21-17)20-11-3-4-12-23-13-10-15-6-1-2-7-16(15)14-23/h1-2,5-9,20H,3-4,10-14H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 58859292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).