1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C13H24FN3O3S — CID 168713875

IUPAC1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCN1CCN(CCCCN2CC(S(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C13H24FN3O3S/c1-15-6-8-16(9-7-15)4-2-3-5-17-11-12(10-13(17)18)21(14,19)20/h12H,2-11H2,1H3
InChIKeyGTSIGWOEKFTBMO-UHFFFAOYSA-N
MW321.42 g/mol
LogP-0.09
Rot. Bonds6

About 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713875) has the molecular formula C13H24FN3O3S and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713875
Molecular FormulaC13H24FN3O3S
Molecular Weight321.42 g/mol
Exact Mass321.15
IUPAC Name1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCN1CCN(CCCCN2CC(S(=O)(=O)F)CC2=O)CC1
InChIInChI=1S/C13H24FN3O3S/c1-15-6-8-16(9-7-15)4-2-3-5-17-11-12(10-13(17)18)21(14,19)20/h12H,2-11H2,1H3
InChIKeyGTSIGWOEKFTBMO-UHFFFAOYSA-N
XLogP-0.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.09
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

4-Pyrrolidin-1-ylsulfonyl-1-(2,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 136519513
1-(4-Ethylsulfonylpiperazin-1-yl)-3,3-difluorobutan-1-one
CID 68170403
1-Ethyl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 165461338
1-Methyl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 165461728
[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-[2-(2-Methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674780
[1-[2-(2-Ethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674800
[1-[2-[Methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675163
[1-[2-[Di(propan-2-yl)amino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675165
[1-[4-(4-Methylpiperidin-1-yl)butyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675250
[1-[2-(4-Methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713875) is 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CN1CCN(CCCCN2CC(S(=O)(=O)F)CC2=O)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is GTSIGWOEKFTBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN3O3S/c1-15-6-8-16(9-7-15)4-2-3-5-17-11-12(10-13(17)18)21(14,19)20/h12H,2-11H2,1H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(4-methylpiperazin-1-yl)butyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 321.42 g/mol, XLogP of -0.09, 6 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-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).