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

C22H17F3N2O2S — CID 22640653

IUPACN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2S/c23-22(24,25)17-5-3-6-19(14-17)30(28,29)27-18-10-8-16(9-11-18)21-20-7-2-1-4-15(20)12-13-26-21/h1-11,14,27H,12-13H2
InChIKeyMBQRHMQKUJTMRT-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.90
Rot. Bonds4

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

N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 22640653) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID22640653
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC NameN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2S/c23-22(24,25)17-5-3-6-19(14-17)30(28,29)27-18-10-8-16(9-11-18)21-20-7-2-1-4-15(20)12-13-26-21/h1-11,14,27H,12-13H2
InChIKeyMBQRHMQKUJTMRT-UHFFFAOYSA-N
XLogP4.90
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]phenyl]naphthalene-2-sulfonamide
CID 22640562
N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640518
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22640572
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501
3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
CID 22640453
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41006216
N-[4-(7-phenoxy-3,4-dihydroisoquinolin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 22640511
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
6-chloro-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 22640489

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 22640653) is N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MBQRHMQKUJTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c23-22(24,25)17-5-3-6-19(14-17)30(28,29)27-18-10-8-16(9-11-18)21-20-7-2-1-4-15(20)12-13-26-21/h1-11,14,27H,12-13H2.
What are the key properties of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 430.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22640653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).