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

C14H26FN3O3S — CID 168675471

IUPAC[1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1CCN(CCCCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C14H26FN3O3S/c1-16-6-8-17(9-7-16)4-2-3-5-18-11-13(10-14(18)19)12-22(15,20)21/h13H,2-12H2,1H3
InChIKeyBPZOSRCIYDXASS-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.16
Rot. Bonds7

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

[1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675471) has the molecular formula C14H26FN3O3S and a molecular weight of 335.45 g/mol. Its IUPAC name is [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675471
Molecular FormulaC14H26FN3O3S
Molecular Weight335.45 g/mol
Exact Mass335.17
IUPAC Name[1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1CCN(CCCCN2CC(CS(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C14H26FN3O3S/c1-16-6-8-17(9-7-16)4-2-3-5-18-11-13(10-14(18)19)12-22(15,20)21/h13H,2-12H2,1H3
InChIKeyBPZOSRCIYDXASS-UHFFFAOYSA-N
XLogP0.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675471) is [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN1CCN(CCCCN2CC(CS(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is BPZOSRCIYDXASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FN3O3S/c1-16-6-8-17(9-7-16)4-2-3-5-18-11-13(10-14(18)19)12-22(15,20)21/h13H,2-12H2,1H3.
What are the key properties of [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 335.45 g/mol, XLogP of 0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).