[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C24H20F3NO4S — CID 3574078

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H20F3NO4S/c25-24(26,27)21-9-3-5-17(13-21)16-32-23(29)19-8-4-10-22(14-19)33(30,31)28-12-11-18-6-1-2-7-20(18)15-28/h1-10,13-14H,11-12,15-16H2
InChIKeyROLWEGPABQMRQD-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.81
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 3574078) has the molecular formula C24H20F3NO4S and a molecular weight of 475.49 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID3574078
Molecular FormulaC24H20F3NO4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H20F3NO4S/c25-24(26,27)21-9-3-5-17(13-21)16-32-23(29)19-8-4-10-22(14-19)33(30,31)28-12-11-18-6-1-2-7-20(18)15-28/h1-10,13-14H,11-12,15-16H2
InChIKeyROLWEGPABQMRQD-UHFFFAOYSA-N
XLogP4.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 3574078) is [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(OCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is ROLWEGPABQMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S/c25-24(26,27)21-9-3-5-17(13-21)16-32-23(29)19-8-4-10-22(14-19)33(30,31)28-12-11-18-6-1-2-7-20(18)15-28/h1-10,13-14H,11-12,15-16H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 475.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 3574078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).