2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C13H16F3N3O3S — CID 120707682

IUPAC2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3N3O3S/c1-18(8-11(20)19-6-4-17-5-7-19)23(21,22)10-3-2-9(14)12(15)13(10)16/h2-3,17H,4-8H2,1H3
InChIKeyHVPWTOFIZJNMKO-UHFFFAOYSA-N
MW351.35 g/mol
LogP0.16
Rot. Bonds4

About 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 120707682) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID120707682
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3N3O3S/c1-18(8-11(20)19-6-4-17-5-7-19)23(21,22)10-3-2-9(14)12(15)13(10)16/h2-3,17H,4-8H2,1H3
InChIKeyHVPWTOFIZJNMKO-UHFFFAOYSA-N
XLogP0.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967511
2,6-difluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967328
2,4,6-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967473
2-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018551
3,5-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967371
2,3-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967368
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
N-methyl-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]pyridine-3-sulfonamide
CID 55666815
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426
3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018552

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 120707682) is 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is HVPWTOFIZJNMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-18(8-11(20)19-6-4-17-5-7-19)23(21,22)10-3-2-9(14)12(15)13(10)16/h2-3,17H,4-8H2,1H3.
What are the key properties of 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 351.35 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 120707682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).