[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H15F2NO3S — CID 26911630

IUPAC[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H15F2NO3S/c18-17(19)24(22,23)15-7-5-13(6-8-15)16(21)20-10-9-12-3-1-2-4-14(12)11-20/h1-8,17H,9-11H2
InChIKeyXJCHJNGGRAKSRN-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.88
Rot. Bonds3

About [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 26911630) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID26911630
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H15F2NO3S/c18-17(19)24(22,23)15-7-5-13(6-8-15)16(21)20-10-9-12-3-1-2-4-14(12)11-20/h1-8,17H,9-11H2
InChIKeyXJCHJNGGRAKSRN-UHFFFAOYSA-N
XLogP2.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 26911630) is [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XJCHJNGGRAKSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-17(19)24(22,23)15-7-5-13(6-8-15)16(21)20-10-9-12-3-1-2-4-14(12)11-20/h1-8,17H,9-11H2.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 351.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 26911630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).