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

C21H16F2N2O2S — CID 22640460

IUPACN-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3ccccc32)c1)c1c(F)cccc1F
InChIInChI=1S/C21H16F2N2O2S/c22-18-9-4-10-19(23)21(18)28(26,27)25-16-7-3-6-15(13-16)20-17-8-2-1-5-14(17)11-12-24-20/h1-10,13,25H,11-12H2
InChIKeyBTPDBRSFMMYSAX-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.16
Rot. Bonds4

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

N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 22640460) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID22640460
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC NameN-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2=NCCc3ccccc32)c1)c1c(F)cccc1F
InChIInChI=1S/C21H16F2N2O2S/c22-18-9-4-10-19(23)21(18)28(26,27)25-16-7-3-6-15(13-16)20-17-8-2-1-5-14(17)11-12-24-20/h1-10,13,25H,11-12H2
InChIKeyBTPDBRSFMMYSAX-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

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Related Compounds

N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535
(E)-N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2-phenylethenesulfonamide
CID 22640485
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
4-bromo-2,5-dichloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-3-sulfonamide
CID 22640606
3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 22640667
N-[3-(6-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640518
1-(3,4-difluorophenyl)-3,4-dihydroisoquinoline
CID 59536390
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22640570
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide (CID 22640460) is N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(C2=NCCc3ccccc32)c1)c1c(F)cccc1F.
What is the InChIKey of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is BTPDBRSFMMYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c22-18-9-4-10-19(23)21(18)28(26,27)25-16-7-3-6-15(13-16)20-17-8-2-1-5-14(17)11-12-24-20/h1-10,13,25H,11-12H2.
What are the key properties of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide?
N-[3-(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-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22640460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).