[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

C17H16F3NO4S — CID 97257915

IUPAC[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCc2ccccc2[C@@H]1CO
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)25-15-7-3-4-8-16(15)26(23,24)21-10-9-12-5-1-2-6-13(12)14(21)11-22/h1-8,14,22H,9-11H2/t14-/m0/s1
InChIKeyIHUJTTFHZSMRHQ-AWEZNQCLSA-N
MW387.38 g/mol
LogP2.87
Rot. Bonds4

About [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (PubChem CID 97257915) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
PubChem CID97257915
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1CCc2ccccc2[C@@H]1CO
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)25-15-7-3-4-8-16(15)26(23,24)21-10-9-12-5-1-2-6-13(12)14(21)11-22/h1-8,14,22H,9-11H2/t14-/m0/s1
InChIKeyIHUJTTFHZSMRHQ-AWEZNQCLSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 75443732
1-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 3483007
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 75510932
methyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 3775996
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
(1R,4S)-5-[2-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129353252
(2S,5R)-2,5-dimethyl-4-[2-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51936673
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The IUPAC name of [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (CID 97257915) is [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.
What is the SMILES notation for [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The canonical SMILES for [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is O=S(=O)(c1ccccc1OC(F)(F)F)N1CCc2ccccc2[C@@H]1CO.
What is the InChIKey of [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The InChIKey is IHUJTTFHZSMRHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)25-15-7-3-4-8-16(15)26(23,24)21-10-9-12-5-1-2-6-13(12)14(21)11-22/h1-8,14,22H,9-11H2/t14-/m0/s1.
What are the key properties of [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol has a molecular weight of 387.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is sourced from PubChem (CID 97257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).