N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C22H16F4N2O2S — CID 22640518

IUPACN-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(F)ccc32)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N2O2S/c23-17-7-8-20-14(11-17)9-10-27-21(20)15-3-1-5-18(12-15)28-31(29,30)19-6-2-4-16(13-19)22(24,25)26/h1-8,11-13,28H,9-10H2
InChIKeyLWYURRSCFLGTJF-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.04
Rot. Bonds4

About N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 22640518) has the molecular formula C22H16F4N2O2S and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID22640518
Molecular FormulaC22H16F4N2O2S
Molecular Weight448.44 g/mol
Exact Mass448.09
IUPAC NameN-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3cc(F)ccc32)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N2O2S/c23-17-7-8-20-14(11-17)9-10-27-21(20)15-3-1-5-18(12-15)28-31(29,30)19-6-2-4-16(13-19)22(24,25)26/h1-8,11-13,28H,9-10H2
InChIKeyLWYURRSCFLGTJF-UHFFFAOYSA-N
XLogP5.04
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22640570
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide
CID 22640661
4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640431
N-[4-[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]phenyl]naphthalene-2-sulfonamide
CID 22640562
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 22640667
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
4-bromo-2,5-dichloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640606
N-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3851411

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 22640518) is N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(C2=NCCc3cc(F)ccc32)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LWYURRSCFLGTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2S/c23-17-7-8-20-14(11-17)9-10-27-21(20)15-3-1-5-18(12-15)28-31(29,30)19-6-2-4-16(13-19)22(24,25)26/h1-8,11-13,28H,9-10H2.
What are the key properties of N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 448.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22640518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).