[1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C15H28FN3O3S — CID 168675308

IUPAC[1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCN1CCN(C(C)(C)CN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C15H28FN3O3S/c1-4-17-5-7-19(8-6-17)15(2,3)12-18-10-13(9-14(18)20)11-23(16,21)22/h13H,4-12H2,1-3H3
InChIKeyWBTPOCPVHJMSCH-UHFFFAOYSA-N
MW349.47 g/mol
LogP0.55
Rot. Bonds6

About [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675308) has the molecular formula C15H28FN3O3S and a molecular weight of 349.47 g/mol. Its IUPAC name is [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675308
Molecular FormulaC15H28FN3O3S
Molecular Weight349.47 g/mol
Exact Mass349.18
IUPAC Name[1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCN1CCN(C(C)(C)CN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C15H28FN3O3S/c1-4-17-5-7-19(8-6-17)15(2,3)12-18-10-13(9-14(18)20)11-23(16,21)22/h13H,4-12H2,1-3H3
InChIKeyWBTPOCPVHJMSCH-UHFFFAOYSA-N
XLogP0.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Ethylsulfonylpiperazin-1-yl)-3-methylbutan-1-one
CID 719632
3-Methyl-1-[4-(propylsulfonyl)piperazin-1-yl]butan-1-one
CID 719646
3-[4-(Ethylsulfonyl)piperazino]-1-isopentyl-2-pyrrolidinone
CID 91913088
1-Isopentyl-3-[4-(isopropylsulfonyl)piperazino]-2-pyrrolidinone
CID 91925890
4-Pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 136519513
[2,2-Dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 146086847
[1-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674626
[1-[2-(2,6-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674627
[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674633
[1-(3-Methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674699
[1-(2-Morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674726
[1-[3-(2-Methylpiperidin-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674779

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675308) is [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CCN1CCN(C(C)(C)CN2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is WBTPOCPVHJMSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN3O3S/c1-4-17-5-7-19(8-6-17)15(2,3)12-18-10-13(9-14(18)20)11-23(16,21)22/h13H,4-12H2,1-3H3.
What are the key properties of [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 349.47 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).