N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H21F3N2O3S — CID 3814923

IUPACN-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)c1ccccc1
InChIInChI=1S/C20H21F3N2O3S/c1-2-18(15-6-4-3-5-7-15)24-29(27,28)17-9-8-14-10-11-25(13-16(14)12-17)19(26)20(21,22)23/h3-9,12,18,24H,2,10-11,13H2,1H3
InChIKeyXCSJRZZUKOSNPV-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.56
Rot. Bonds5

About N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 3814923) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID3814923
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC NameN-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)c1ccccc1
InChIInChI=1S/C20H21F3N2O3S/c1-2-18(15-6-4-3-5-7-15)24-29(27,28)17-9-8-14-10-11-25(13-16(14)12-17)19(26)20(21,22)23/h3-9,12,18,24H,2,10-11,13H2,1H3
InChIKeyXCSJRZZUKOSNPV-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 168898252
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-(2-bromo-4-propan-2-ylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3573165
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520
N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5113857
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 3814923) is N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)c1ccccc1.
What is the InChIKey of N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is XCSJRZZUKOSNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-2-18(15-6-4-3-5-7-15)24-29(27,28)17-9-8-14-10-11-25(13-16(14)12-17)19(26)20(21,22)23/h3-9,12,18,24H,2,10-11,13H2,1H3.
What are the key properties of N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 426.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 3814923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).