2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide

C13H18FN3O3S — CID 141356624

IUPAC2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCN(Cc2cc(F)ccc2S(N)(=O)=O)C(=O)C1
InChIInChI=1S/C13H18FN3O3S/c1-2-16-5-6-17(13(18)9-16)8-10-7-11(14)3-4-12(10)21(15,19)20/h3-4,7H,2,5-6,8-9H2,1H3,(H2,15,19,20)
InChIKeyGPQNCBAFOPMNLZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.14
Rot. Bonds4

About 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide

2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 141356624) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID141356624
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCN(Cc2cc(F)ccc2S(N)(=O)=O)C(=O)C1
InChIInChI=1S/C13H18FN3O3S/c1-2-16-5-6-17(13(18)9-16)8-10-7-11(14)3-4-12(10)21(15,19)20/h3-4,7H,2,5-6,8-9H2,1H3,(H2,15,19,20)
InChIKeyGPQNCBAFOPMNLZ-UHFFFAOYSA-N
XLogP0.14
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonyl chloride
CID 86713352
4-ethyl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 166827609
[2-(4-ethylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methanamine
CID 102920270
4-fluoro-2-(methoxymethyl)benzenesulfonamide
CID 83271454
2-(5-fluoro-2-sulfamoylphenyl)acetic acid
CID 141356629
1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718297
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993
2-bromo-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-fluorobenzenesulfonamide
CID 55870508
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylpiperazin-2-one
CID 64694567
1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936115
2-ethyl-1-(2-ethyl-4-fluorophenyl)sulfonyl-4-fluorobenzene
CID 68919271
2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonyl chloride
CID 86713327

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide (CID 141356624) is 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide is CCN1CCN(Cc2cc(F)ccc2S(N)(=O)=O)C(=O)C1.
What is the InChIKey of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is GPQNCBAFOPMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-2-16-5-6-17(13(18)9-16)8-10-7-11(14)3-4-12(10)21(15,19)20/h3-4,7H,2,5-6,8-9H2,1H3,(H2,15,19,20).
What are the key properties of 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide?
2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 141356624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).