N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C22H17F3N2O3S — CID 22640572

IUPACN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)30-18-9-11-19(12-10-18)31(28,29)27-17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-26-21/h1-12,27H,13-14H2
InChIKeyICRFRVOMJVAEGO-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.78
Rot. Bonds5

About N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 22640572) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID22640572
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC NameN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O3S/c23-22(24,25)30-18-9-11-19(12-10-18)31(28,29)27-17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-26-21/h1-12,27H,13-14H2
InChIKeyICRFRVOMJVAEGO-UHFFFAOYSA-N
XLogP4.78
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501
N-[4-[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]phenyl]naphthalene-2-sulfonamide
CID 22640562
N-[4-(7-phenoxy-3,4-dihydroisoquinolin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 22640511
3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
CID 22640453
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90557396
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
6-chloro-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 22640489
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043584

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 22640572) is N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ICRFRVOMJVAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c23-22(24,25)30-18-9-11-19(12-10-18)31(28,29)27-17-7-5-16(6-8-17)21-20-4-2-1-3-15(20)13-14-26-21/h1-12,27H,13-14H2.
What are the key properties of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 22640572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).