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

C17H23F3N2O3S — CID 3800942

IUPACN-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)C(C)(C)C
InChIInChI=1S/C17H23F3N2O3S/c1-11(16(2,3)4)21-26(24,25)14-6-5-12-7-8-22(10-13(12)9-14)15(23)17(18,19)20/h5-6,9,11,21H,7-8,10H2,1-4H3
InChIKeyJTQZVXNLRSGBJO-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.85
Rot. Bonds3

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

N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 3800942) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID3800942
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)C(C)(C)C
InChIInChI=1S/C17H23F3N2O3S/c1-11(16(2,3)4)21-26(24,25)14-6-5-12-7-8-22(10-13(12)9-14)15(23)17(18,19)20/h5-6,9,11,21H,7-8,10H2,1-4H3
InChIKeyJTQZVXNLRSGBJO-UHFFFAOYSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide with MolForge

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Related Compounds

N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3814923
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(2-bromo-4-propan-2-ylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3573165
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
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
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5113857
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 3800942) is N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is JTQZVXNLRSGBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-11(16(2,3)4)21-26(24,25)14-6-5-12-7-8-22(10-13(12)9-14)15(23)17(18,19)20/h5-6,9,11,21H,7-8,10H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 392.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 3800942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).