N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C20H18F4N2O4S — CID 175909460

IUPACN-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=C(N1CCc2cc(S(=O)(=O)NC3(c4ccc(F)cc4)COC3)ccc2C1)C(F)(F)F
InChIInChI=1S/C20H18F4N2O4S/c21-16-4-2-15(3-5-16)19(11-30-12-19)25-31(28,29)17-6-1-14-10-26(8-7-13(14)9-17)18(27)20(22,23)24/h1-6,9,25H,7-8,10-12H2
InChIKeyRSAIIFCSZLPXLS-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.48
Rot. Bonds4

About N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 175909460) has the molecular formula C20H18F4N2O4S and a molecular weight of 458.43 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID175909460
Molecular FormulaC20H18F4N2O4S
Molecular Weight458.43 g/mol
Exact Mass458.09
IUPAC NameN-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=C(N1CCc2cc(S(=O)(=O)NC3(c4ccc(F)cc4)COC3)ccc2C1)C(F)(F)F
InChIInChI=1S/C20H18F4N2O4S/c21-16-4-2-15(3-5-16)19(11-30-12-19)25-31(28,29)17-6-1-14-10-26(8-7-13(14)9-17)18(27)20(22,23)24/h1-6,9,25H,7-8,10-12H2
InChIKeyRSAIIFCSZLPXLS-UHFFFAOYSA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
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-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
N-(2-oxooxolan-3-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5113857
N-(2-bromo-4-propan-2-ylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3573165
N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 168898221
N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3850952
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 175909460) is N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is O=C(N1CCc2cc(S(=O)(=O)NC3(c4ccc(F)cc4)COC3)ccc2C1)C(F)(F)F.
What is the InChIKey of N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is RSAIIFCSZLPXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O4S/c21-16-4-2-15(3-5-16)19(11-30-12-19)25-31(28,29)17-6-1-14-10-26(8-7-13(14)9-17)18(27)20(22,23)24/h1-6,9,25H,7-8,10-12H2.
What are the key properties of N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 458.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 175909460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).