N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H21F3N2O3S — CID 168898252

IUPACN-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESC[C@@H](c1ccccc1)N(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H21F3N2O3S/c1-14(15-6-4-3-5-7-15)24(2)29(27,28)18-9-8-16-10-11-25(13-17(16)12-18)19(26)20(21,22)23/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyHDKODFUMMTXZHY-AWEZNQCLSA-N
MW426.46 g/mol
LogP3.52
Rot. Bonds4

About N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 168898252) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID168898252
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC NameN-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESC[C@@H](c1ccccc1)N(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H21F3N2O3S/c1-14(15-6-4-3-5-7-15)24(2)29(27,28)18-9-8-16-10-11-25(13-17(16)12-18)19(26)20(21,22)23/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyHDKODFUMMTXZHY-AWEZNQCLSA-N
XLogP3.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3814923
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
N-(2-bromo-4-propan-2-ylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3573165
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
2-acetyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984534
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 168898252) is N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is C[C@@H](c1ccccc1)N(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is HDKODFUMMTXZHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-14(15-6-4-3-5-7-15)24(2)29(27,28)18-9-8-16-10-11-25(13-17(16)12-18)19(26)20(21,22)23/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 426.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 168898252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).