[5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

C11H17FN2O4S — CID 168674915

IUPAC[5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1NCCCCC1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H17FN2O4S/c12-19(17,18)7-8-5-10(15)14(6-8)9-3-1-2-4-13-11(9)16/h8-9H,1-7H2,(H,13,16)
InChIKeyDBFNDYMFTVTHNF-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.20
Rot. Bonds3

About [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674915) has the molecular formula C11H17FN2O4S and a molecular weight of 292.33 g/mol. Its IUPAC name is [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674915
Molecular FormulaC11H17FN2O4S
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name[5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1NCCCCC1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H17FN2O4S/c12-19(17,18)7-8-5-10(15)14(6-8)9-3-1-2-4-13-11(9)16/h8-9H,1-7H2,(H,13,16)
InChIKeyDBFNDYMFTVTHNF-UHFFFAOYSA-N
XLogP-0.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110346058
[5-Oxo-1-(2-oxopiperidin-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674916
[1-(Azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674953
[5-Oxo-1-[2-oxo-2-(propylamino)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675281
5-Oxo-1-(2-oxoazepan-3-yl)pyrrolidine-3-sulfonyl fluoride
CID 168713319
1-(Azepan-3-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713357
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(methylamino)azepan-2-one
CID 20589679
1-[(1,1-Dioxothiolan-3-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
CID 20589680
1-[(1,1-Dioxothiolan-3-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
CID 20589682
1-[(1,1-Dioxothiolan-3-yl)methyl]-6-methyl-3-(methylamino)azepan-2-one
CID 20589684
1-[(1,1-Dioxothiolan-3-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one
CID 20589686
1-[(1,1-Dioxothiolan-2-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
CID 22984620

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674915) is [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1NCCCCC1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DBFNDYMFTVTHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4S/c12-19(17,18)7-8-5-10(15)14(6-8)9-3-1-2-4-13-11(9)16/h8-9H,1-7H2,(H,13,16).
What are the key properties of [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 292.33 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).