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

C20H23F3N2O2S — CID 21092268

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)18-8-5-9-19(14-18)28(26,27)24-11-3-4-12-25-13-10-16-6-1-2-7-17(16)15-25/h1-2,5-9,14,24H,3-4,10-13,15H2
InChIKeyNQDWEVZGUUSYQT-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.82
Rot. Bonds7

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 21092268) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID21092268
Molecular FormulaC20H23F3N2O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)18-8-5-9-19(14-18)28(26,27)24-11-3-4-12-25-13-10-16-6-1-2-7-17(16)15-25/h1-2,5-9,14,24H,3-4,10-13,15H2
InChIKeyNQDWEVZGUUSYQT-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.82
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-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
CID 55603624
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 21092252
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 21092251
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42428628
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
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-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758512

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide (CID 21092268) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NQDWEVZGUUSYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c21-20(22,23)18-8-5-9-19(14-18)28(26,27)24-11-3-4-12-25-13-10-16-6-1-2-7-17(16)15-25/h1-2,5-9,14,24H,3-4,10-13,15H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 3.82, 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]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 21092268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).