2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide

C13H15F6N3O2S — CID 120778702

IUPAC2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F6N3O2S/c14-8-1-2-9(12(16)11(8)15)25(23,24)21-7-10(13(17,18)19)22-5-3-20-4-6-22/h1-2,10,20-21H,3-7H2
InChIKeyHDTFLLGSFRVDKN-UHFFFAOYSA-N
MW391.34 g/mol
LogP1.22
Rot. Bonds5

About 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide

2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 120778702) has the molecular formula C13H15F6N3O2S and a molecular weight of 391.34 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID120778702
Molecular FormulaC13H15F6N3O2S
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Name2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F6N3O2S/c14-8-1-2-9(12(16)11(8)15)25(23,24)21-7-10(13(17,18)19)22-5-3-20-4-6-22/h1-2,10,20-21H,3-7H2
InChIKeyHDTFLLGSFRVDKN-UHFFFAOYSA-N
XLogP1.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778813
2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
2-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778781
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778365
methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
CID 120778601
4-fluoro-2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778834
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778647
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide (CID 120778702) is 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is HDTFLLGSFRVDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O2S/c14-8-1-2-9(12(16)11(8)15)25(23,24)21-7-10(13(17,18)19)22-5-3-20-4-6-22/h1-2,10,20-21H,3-7H2.
What are the key properties of 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide?
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 391.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 120778702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).