4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one

C18H30F2N2O3S — CID 66794437

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCCC2C1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H30F2N2O3S/c19-18(20)9-4-10-21(14-18)17(23)7-3-12-26(24,25)22-11-8-15-5-1-2-6-16(15)13-22/h15-16H,1-14H2
InChIKeyLWSDEKLFIFXPNG-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.87
Rot. Bonds5

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one (PubChem CID 66794437) has the molecular formula C18H30F2N2O3S and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
PubChem CID66794437
Molecular FormulaC18H30F2N2O3S
Molecular Weight392.51 g/mol
Exact Mass392.19
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCCC2C1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H30F2N2O3S/c19-18(20)9-4-10-21(14-18)17(23)7-3-12-26(24,25)22-11-8-15-5-1-2-6-16(15)13-22/h15-16H,1-14H2
InChIKeyLWSDEKLFIFXPNG-UHFFFAOYSA-N
XLogP2.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one (CID 66794437) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one is O=C(CCCS(=O)(=O)N1CCC2CCCCC2C1)N1CCCC(F)(F)C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
The InChIKey is LWSDEKLFIFXPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N2O3S/c19-18(20)9-4-10-21(14-18)17(23)7-3-12-26(24,25)22-11-8-15-5-1-2-6-16(15)13-22/h15-16H,1-14H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one has a molecular weight of 392.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66794437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).