N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide

C21H16F2N2O2S — CID 22640501

IUPACN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1c(F)cccc1F
InChIInChI=1S/C21H16F2N2O2S/c22-18-6-3-7-19(23)21(18)28(26,27)25-16-10-8-15(9-11-16)20-17-5-2-1-4-14(17)12-13-24-20/h1-11,25H,12-13H2
InChIKeyFGFZSWGRFLPYEY-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.16
Rot. Bonds4

About N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide

N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 22640501) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID22640501
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC NameN-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1c(F)cccc1F
InChIInChI=1S/C21H16F2N2O2S/c22-18-6-3-7-19(23)21(18)28(26,27)25-16-10-8-15(9-11-16)20-17-5-2-1-4-14(17)12-13-24-20/h1-11,25H,12-13H2
InChIKeyFGFZSWGRFLPYEY-UHFFFAOYSA-N
XLogP4.16
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22640572
3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
CID 22640453
6-chloro-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 22640489
1-(3,4-difluorophenyl)-3,4-dihydroisoquinoline
CID 59536390
N-[4-[6-(trifluoromethyl)-3,4-dihydroisoquinolin-1-yl]phenyl]naphthalene-2-sulfonamide
CID 22640562
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535
N-[4-(7-phenoxy-3,4-dihydroisoquinolin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 22640511
(E)-N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2-phenylethenesulfonamide
CID 22640485
4-bromo-2,5-dichloro-N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640431
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide
CID 22640661

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide (CID 22640501) is N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(Nc1ccc(C2=NCCc3ccccc32)cc1)c1c(F)cccc1F.
What is the InChIKey of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is FGFZSWGRFLPYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c22-18-6-3-7-19(23)21(18)28(26,27)25-16-10-8-15(9-11-16)20-17-5-2-1-4-14(17)12-13-24-20/h1-11,25H,12-13H2.
What are the key properties of N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 398.43 g/mol, XLogP of 4.16, 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]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22640501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).