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

C15H15F3N2O5S — CID 5113857

IUPACN-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C1OCCC1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C15H15F3N2O5S/c16-15(17,18)14(22)20-5-3-9-1-2-11(7-10(9)8-20)26(23,24)19-12-4-6-25-13(12)21/h1-2,7,12,19H,3-6,8H2
InChIKeyBALSTWDGISNWML-UHFFFAOYSA-N
MW392.36 g/mol
LogP0.73
Rot. Bonds3

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

N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 5113857) has the molecular formula C15H15F3N2O5S and a molecular weight of 392.36 g/mol. Its IUPAC name is N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID5113857
Molecular FormulaC15H15F3N2O5S
Molecular Weight392.36 g/mol
Exact Mass392.07
IUPAC NameN-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C1OCCC1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C15H15F3N2O5S/c16-15(17,18)14(22)20-5-3-9-1-2-11(7-10(9)8-20)26(23,24)19-12-4-6-25-13(12)21/h1-2,7,12,19H,3-6,8H2
InChIKeyBALSTWDGISNWML-UHFFFAOYSA-N
XLogP0.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3814923
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
CID 6733360
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852

Frequently Asked Questions

What is the IUPAC name of N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 5113857) is N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is O=C1OCCC1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is BALSTWDGISNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5S/c16-15(17,18)14(22)20-5-3-9-1-2-11(7-10(9)8-20)26(23,24)19-12-4-6-25-13(12)21/h1-2,7,12,19H,3-6,8H2.
What are the key properties of N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 392.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 5113857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).