5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one

C21H24F2O3S — CID 121383050

IUPAC5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one
SMILESCC(=O)CCC(CCc1cc(F)ccc1F)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24F2O3S/c1-16(24)7-8-17(9-10-18-15-19(22)11-12-21(18)23)13-14-27(25,26)20-5-3-2-4-6-20/h2-6,11-12,15,17H,7-10,13-14H2,1H3
InChIKeyBKNAWENCWITPRC-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.75
Rot. Bonds10

About 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one

5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one (PubChem CID 121383050) has the molecular formula C21H24F2O3S and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one
PubChem CID121383050
Molecular FormulaC21H24F2O3S
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one
SMILESCC(=O)CCC(CCc1cc(F)ccc1F)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24F2O3S/c1-16(24)7-8-17(9-10-18-15-19(22)11-12-21(18)23)13-14-27(25,26)20-5-3-2-4-6-20/h2-6,11-12,15,17H,7-10,13-14H2,1H3
InChIKeyBKNAWENCWITPRC-UHFFFAOYSA-N
XLogP4.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-6-(3-fluorophenyl)sulfonylhexan-2-one
CID 59068746
5-[2-(2,5-difluorophenyl)ethylamino]pentan-2-one
CID 115236677
2-(3-bromo-3-phenylpropyl)-1,4-difluorobenzene
CID 55192833
1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111902140
5-[(2,5-difluorophenyl)methyl-methylamino]pentan-2-one
CID 115236590
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)butanamide
CID 41273162
2-(benzenesulfonyl)-N-[(2,4-difluorophenyl)methyl]-N-methylethanamine
CID 134001645
5-(4-fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389750
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
2-(2,5-difluorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114964032
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
CID 119223283

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one?
The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one (CID 121383050) is 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one is CC(=O)CCC(CCc1cc(F)ccc1F)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one?
The InChIKey is BKNAWENCWITPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O3S/c1-16(24)7-8-17(9-10-18-15-19(22)11-12-21(18)23)13-14-27(25,26)20-5-3-2-4-6-20/h2-6,11-12,15,17H,7-10,13-14H2,1H3.
What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one?
5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one has a molecular weight of 394.48 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethyl]-7-(2,5-difluorophenyl)heptan-2-one is sourced from PubChem (CID 121383050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).