N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide

C12H15F3N2O3S — CID 107422169

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)8-20-4-3-17-21(18,19)11-2-1-9-6-16-7-10(9)5-11/h1-2,5,16-17H,3-4,6-8H2
InChIKeyKYPLKKKQBWMGIM-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.15
Rot. Bonds6

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide

N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide (PubChem CID 107422169) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
PubChem CID107422169
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H15F3N2O3S/c13-12(14,15)8-20-4-3-17-21(18,19)11-2-1-9-6-16-7-10(9)5-11/h1-2,5,16-17H,3-4,6-8H2
InChIKeyKYPLKKKQBWMGIM-UHFFFAOYSA-N
XLogP1.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 106064650
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
N-pent-4-enyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 114264970
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 114295990
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 63767527
3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824969
N-pentan-3-yl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421711
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 11314566
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421821
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 106419919
3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 116791887

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide (CID 107422169) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide is O=S(=O)(NCCOCC(F)(F)F)c1ccc2c(c1)CNC2.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
The InChIKey is KYPLKKKQBWMGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-12(14,15)8-20-4-3-17-21(18,19)11-2-1-9-6-16-7-10(9)5-11/h1-2,5,16-17H,3-4,6-8H2.
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide has a molecular weight of 324.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-isoindole-5-sulfonamide is sourced from PubChem (CID 107422169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).