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

C19H22F2N2O2S — CID 21092238

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N2O2S/c20-17-7-8-19(18(21)13-17)26(24,25)22-10-3-4-11-23-12-9-15-5-1-2-6-16(15)14-23/h1-2,5-8,13,22H,3-4,9-12,14H2
InChIKeyJHNMYDPLNORSDW-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.08
Rot. Bonds7

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide (PubChem CID 21092238) has the molecular formula C19H22F2N2O2S and a molecular weight of 380.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
PubChem CID21092238
Molecular FormulaC19H22F2N2O2S
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc(F)cc1F
InChIInChI=1S/C19H22F2N2O2S/c20-17-7-8-19(18(21)13-17)26(24,25)22-10-3-4-11-23-12-9-15-5-1-2-6-16(15)14-23/h1-2,5-8,13,22H,3-4,9-12,14H2
InChIKeyJHNMYDPLNORSDW-UHFFFAOYSA-N
XLogP3.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.08
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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
2,4-difluoro-N-[4-[(2R)-2-phenylmorpholin-4-yl]butyl]benzenesulfonamide
CID 51866734
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
4-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2,5-dimethylbenzenesulfonamide
CID 58859286
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 21092252
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 21092251
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide (CID 21092238) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JHNMYDPLNORSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2S/c20-17-7-8-19(18(21)13-17)26(24,25)22-10-3-4-11-23-12-9-15-5-1-2-6-16(15)14-23/h1-2,5-8,13,22H,3-4,9-12,14H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 380.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 21092238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).