N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide

C22H23F2N3O2S — CID 29342233

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
SMILESCn1cccc1[C@@H](CNS(=O)(=O)c1cc(F)ccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C22H23F2N3O2S/c1-26-11-4-7-20(26)21(27-12-10-16-5-2-3-6-17(16)15-27)14-25-30(28,29)22-13-18(23)8-9-19(22)24/h2-9,11,13,21,25H,10,12,14-15H2,1H3/t21-/m1/s1
InChIKeyFIYMPCPVFLUMCY-OAQYLSRUSA-N
MW431.51 g/mol
LogP3.38
Rot. Bonds6

About N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide (PubChem CID 29342233) has the molecular formula C22H23F2N3O2S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
PubChem CID29342233
Molecular FormulaC22H23F2N3O2S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
SMILESCn1cccc1[C@@H](CNS(=O)(=O)c1cc(F)ccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C22H23F2N3O2S/c1-26-11-4-7-20(26)21(27-12-10-16-5-2-3-6-17(16)15-27)14-25-30(28,29)22-13-18(23)8-9-19(22)24/h2-9,11,13,21,25H,10,12,14-15H2,1H3/t21-/m1/s1
InChIKeyFIYMPCPVFLUMCY-OAQYLSRUSA-N
XLogP3.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 29342391
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 29342488
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 29341074
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 27420602
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
CID 29340799
2,5-difluoro-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907692
2,5-difluoro-N-[2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 18554629
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide
CID 134006875
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 29343422
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide (CID 29342233) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide is Cn1cccc1[C@@H](CNS(=O)(=O)c1cc(F)ccc1F)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is FIYMPCPVFLUMCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23F2N3O2S/c1-26-11-4-7-20(26)21(27-12-10-16-5-2-3-6-17(16)15-27)14-25-30(28,29)22-13-18(23)8-9-19(22)24/h2-9,11,13,21,25H,10,12,14-15H2,1H3/t21-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 29342233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).