1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one

C17H23F2NO3S — CID 56799236

IUPAC1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)S(=O)(=O)C(C)c1c(F)cccc1F
InChIInChI=1S/C17H23F2NO3S/c1-12(16-14(18)8-7-9-15(16)19)24(22,23)13(2)17(21)20-10-5-3-4-6-11-20/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyYUTAAPYCUWMXJM-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.23
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one

1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one (PubChem CID 56799236) has the molecular formula C17H23F2NO3S and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one
PubChem CID56799236
Molecular FormulaC17H23F2NO3S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)S(=O)(=O)C(C)c1c(F)cccc1F
InChIInChI=1S/C17H23F2NO3S/c1-12(16-14(18)8-7-9-15(16)19)24(22,23)13(2)17(21)20-10-5-3-4-6-11-20/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyYUTAAPYCUWMXJM-UHFFFAOYSA-N
XLogP3.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one (CID 56799236) is 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one is CC(C(=O)N1CCCCCC1)S(=O)(=O)C(C)c1c(F)cccc1F.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one?
The InChIKey is YUTAAPYCUWMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3S/c1-12(16-14(18)8-7-9-15(16)19)24(22,23)13(2)17(21)20-10-5-3-4-6-11-20/h7-9,12-13H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one?
1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one has a molecular weight of 359.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(2,6-difluorophenyl)ethylsulfonyl]propan-1-one is sourced from PubChem (CID 56799236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).