N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H23F3N2O3S — CID 4788430

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H23F3N2O3S/c1-14(2)19(20(27)26-11-10-15-6-3-4-7-16(15)13-26)25-30(28,29)18-9-5-8-17(12-18)21(22,23)24/h3-9,12,14,19,25H,10-11,13H2,1-2H3
InChIKeyIVKHREGGYNJTTJ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.59
Rot. Bonds5

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4788430) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4788430
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H23F3N2O3S/c1-14(2)19(20(27)26-11-10-15-6-3-4-7-16(15)13-26)25-30(28,29)18-9-5-8-17(12-18)21(22,23)24/h3-9,12,14,19,25H,10-11,13H2,1-2H3
InChIKeyIVKHREGGYNJTTJ-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 4788430) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is CC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IVKHREGGYNJTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-14(2)19(20(27)26-11-10-15-6-3-4-7-16(15)13-26)25-30(28,29)18-9-5-8-17(12-18)21(22,23)24/h3-9,12,14,19,25H,10-11,13H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4788430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).