N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

C20H23ClF3N3O4S — CID 21092251

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H22F3N3O4S.ClH/c21-20(22,23)17-7-8-19(18(13-17)26(27)28)31(29,30)24-10-3-4-11-25-12-9-15-5-1-2-6-16(15)14-25;/h1-2,5-8,13,24H,3-4,9-12,14H2;1H
InChIKeyFYEBNCFELHXLKS-UHFFFAOYSA-N
MW493.94 g/mol
LogP4.15
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 21092251) has the molecular formula C20H23ClF3N3O4S and a molecular weight of 493.94 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID21092251
Molecular FormulaC20H23ClF3N3O4S
Molecular Weight493.94 g/mol
Exact Mass493.10
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H22F3N3O4S.ClH/c21-20(22,23)17-7-8-19(18(13-17)26(27)28)31(29,30)24-10-3-4-11-25-12-9-15-5-1-2-6-16(15)14-25;/h1-2,5-8,13,24H,3-4,9-12,14H2;1H
InChIKeyFYEBNCFELHXLKS-UHFFFAOYSA-N
XLogP4.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 21091996
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide
CID 58859279
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
5-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzenesulfonamide
CID 21092199
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-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 21092251) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NCCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is FYEBNCFELHXLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S.ClH/c21-20(22,23)17-7-8-19(18(13-17)26(27)28)31(29,30)24-10-3-4-11-25-12-9-15-5-1-2-6-16(15)14-25;/h1-2,5-8,13,24H,3-4,9-12,14H2;1H.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 493.94 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 21092251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).