(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

C20H18F3NO4S — CID 102011374

IUPAC(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C20H18F3NO4S/c21-20(22,23)14-5-7-15(8-6-14)29(26,27)24-12-11-13-3-1-2-4-16(13)19(24)17-9-10-18(25)28-17/h1-8,17,19H,9-12H2/t17-,19-/m0/s1
InChIKeyZVZCDWSXUYCHNG-HKUYNNGSSA-N
MW425.43 g/mol
LogP3.70
Rot. Bonds3

About (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (PubChem CID 102011374) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
PubChem CID102011374
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Name(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C20H18F3NO4S/c21-20(22,23)14-5-7-15(8-6-14)29(26,27)24-12-11-13-3-1-2-4-16(13)19(24)17-9-10-18(25)28-17/h1-8,17,19H,9-12H2/t17-,19-/m0/s1
InChIKeyZVZCDWSXUYCHNG-HKUYNNGSSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
(5R)-5-{(1R)-2-[(4-Methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}dihydro-2(3H)-furanone
CID 9842377
(5R)-5-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10522321
(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10541910
(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10716359
(5R)-5-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10739233
(1R)-N,N-dimethyl-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10829834
(5R)-5-[(1R)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10836127
ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 10992103
ethyl 2-(benzenesulfonyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15185257
Methyl 2-(benzenesulfonyl)-3-(trifluoromethyl)-1,4-dihydroisoquinoline-3-carboxylate
CID 135013588
ethyl 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5105711

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (CID 102011374) is (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is O=C1CC[C@@H]([C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The InChIKey is ZVZCDWSXUYCHNG-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c21-20(22,23)14-5-7-15(8-6-14)29(26,27)24-12-11-13-3-1-2-4-16(13)19(24)17-9-10-18(25)28-17/h1-8,17,19H,9-12H2/t17-,19-/m0/s1.
What are the key properties of (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one has a molecular weight of 425.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 102011374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).