N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide

C16H18F6N2O3S — CID 58629587

IUPACN-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C16H18F6N2O3S/c1-14(2,3)23-28(26,27)12-7-10(15(17,18)19)6-9-8-24(5-4-11(9)12)13(25)16(20,21)22/h6-7,23H,4-5,8H2,1-3H3
InChIKeyQGWUAAGMOROKIR-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.23
Rot. Bonds2

About N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide

N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide (PubChem CID 58629587) has the molecular formula C16H18F6N2O3S and a molecular weight of 432.39 g/mol. Its IUPAC name is N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide
PubChem CID58629587
Molecular FormulaC16H18F6N2O3S
Molecular Weight432.39 g/mol
Exact Mass432.09
IUPAC NameN-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C16H18F6N2O3S/c1-14(2,3)23-28(26,27)12-7-10(15(17,18)19)6-9-8-24(5-4-11(9)12)13(25)16(20,21)22/h6-7,23H,4-5,8H2,1-3H3
InChIKeyQGWUAAGMOROKIR-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 167271379
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
CID 18348489
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 169186453
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 142957132

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The IUPAC name of N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide (CID 58629587) is N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide.
What is the SMILES notation for N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The canonical SMILES for N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide is CC(C)(C)NS(=O)(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The InChIKey is QGWUAAGMOROKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O3S/c1-14(2,3)23-28(26,27)12-7-10(15(17,18)19)6-9-8-24(5-4-11(9)12)13(25)16(20,21)22/h6-7,23H,4-5,8H2,1-3H3.
What are the key properties of N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide has a molecular weight of 432.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2,2,2-trifluoroacetyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide is sourced from PubChem (CID 58629587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).