N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide

C22H20ClFN2O4S2 — CID 16926314

IUPACN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O4S2/c23-19-4-9-22(10-5-19)32(29,30)26-12-11-17-3-8-21(13-18(17)14-26)25-31(27,28)15-16-1-6-20(24)7-2-16/h1-10,13,25H,11-12,14-15H2
InChIKeyJVASCLQDTVESCY-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.17
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide

N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 16926314) has the molecular formula C22H20ClFN2O4S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID16926314
Molecular FormulaC22H20ClFN2O4S2
Molecular Weight495.00 g/mol
Exact Mass494.05
IUPAC NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O4S2/c23-19-4-9-22(10-5-19)32(29,30)26-12-11-17-3-8-21(13-18(17)14-26)25-31(27,28)15-16-1-6-20(24)7-2-16/h1-10,13,25H,11-12,14-15H2
InChIKeyJVASCLQDTVESCY-UHFFFAOYSA-N
XLogP4.17
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926141
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
CID 16930392
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16926611
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926614
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16944328
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
CID 16926296
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]furan-2-carboxamide
CID 16930286

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide (CID 16926314) is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is JVASCLQDTVESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S2/c23-19-4-9-22(10-5-19)32(29,30)26-12-11-17-3-8-21(13-18(17)14-26)25-31(27,28)15-16-1-6-20(24)7-2-16/h1-10,13,25H,11-12,14-15H2.
What are the key properties of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide?
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 495.00 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 16926314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).