[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H22FN3O3S — CID 168675473

IUPAC[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1CCN(CCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C12H22FN3O3S/c1-14-2-4-15(5-3-14)6-7-16-9-11(8-12(16)17)10-20(13,18)19/h11H,2-10H2,1H3
InChIKeyAYYBCKJLPTYZKI-UHFFFAOYSA-N
MW307.39 g/mol
LogP-0.62
Rot. Bonds5

About [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675473) has the molecular formula C12H22FN3O3S and a molecular weight of 307.39 g/mol. Its IUPAC name is [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675473
Molecular FormulaC12H22FN3O3S
Molecular Weight307.39 g/mol
Exact Mass307.14
IUPAC Name[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1CCN(CCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C12H22FN3O3S/c1-14-2-4-15(5-3-14)6-7-16-9-11(8-12(16)17)10-20(13,18)19/h11H,2-10H2,1H3
InChIKeyAYYBCKJLPTYZKI-UHFFFAOYSA-N
XLogP-0.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Propylsulfonyl)-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 3243034
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
(1,1-Dioxothiolan-3-yl)-(4-propylpiperazin-1-yl)methanone
CID 6499042
1-Isopentyl-3-[4-(isopropylsulfonyl)piperazino]-2-pyrrolidinone
CID 91925890
(4-Fluoro-1-propylsulfonylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 124055475
4-Pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 136519513
N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methylpropane-1-sulfonamide
CID 164638512
1-(Ethanesulfonyl)-4-fluoro-4-(pyrrolidine-1-carbonyl)piperidine
CID 124053458
4-Fluoro-1-(propane-2-sulfonyl)-4-(pyrrolidine-1-carbonyl)piperidine
CID 124053461
[1-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674626

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675473) is [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN1CCN(CCN2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is AYYBCKJLPTYZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3O3S/c1-14-2-4-15(5-3-14)6-7-16-9-11(8-12(16)17)10-20(13,18)19/h11H,2-10H2,1H3.
What are the key properties of [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 307.39 g/mol, XLogP of -0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).