2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

C13H16ClF6N3O2S — CID 120778859

IUPAC2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H15F6N3O2S.ClH/c14-8-5-10(16)11(6-9(8)15)25(23,24)21-7-12(13(17,18)19)22-3-1-20-2-4-22;/h5-6,12,20-21H,1-4,7H2;1H
InChIKeySHGFJMRSGWQEHU-UHFFFAOYSA-N
MW427.80 g/mol
LogP1.64
Rot. Bonds5

About 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120778859) has the molecular formula C13H16ClF6N3O2S and a molecular weight of 427.80 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120778859
Molecular FormulaC13H16ClF6N3O2S
Molecular Weight427.80 g/mol
Exact Mass427.06
IUPAC Name2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H15F6N3O2S.ClH/c14-8-5-10(16)11(6-9(8)15)25(23,24)21-7-12(13(17,18)19)22-3-1-20-2-4-22;/h5-6,12,20-21H,1-4,7H2;1H
InChIKeySHGFJMRSGWQEHU-UHFFFAOYSA-N
XLogP1.64
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544
2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778813
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
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
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
4-fluoro-2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778834
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
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778647
4,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778349

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (CID 120778859) is 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is SHGFJMRSGWQEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6N3O2S.ClH/c14-8-5-10(16)11(6-9(8)15)25(23,24)21-7-12(13(17,18)19)22-3-1-20-2-4-22;/h5-6,12,20-21H,1-4,7H2;1H.
What are the key properties of 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 427.80 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120778859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).