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

C13H17ClF5N3O2S — CID 120778813

IUPAC2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1cccc(F)c1F
InChIInChI=1S/C13H16F5N3O2S.ClH/c14-9-2-1-3-10(12(9)15)24(22,23)20-8-11(13(16,17)18)21-6-4-19-5-7-21;/h1-3,11,19-20H,4-8H2;1H
InChIKeySYGRBCGSLASAEC-UHFFFAOYSA-N
MW409.81 g/mol
LogP1.50
Rot. Bonds5

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

2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120778813) has the molecular formula C13H17ClF5N3O2S and a molecular weight of 409.81 g/mol. Its IUPAC name is 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120778813
Molecular FormulaC13H17ClF5N3O2S
Molecular Weight409.81 g/mol
Exact Mass409.07
IUPAC Name2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1cccc(F)c1F
InChIInChI=1S/C13H16F5N3O2S.ClH/c14-9-2-1-3-10(12(9)15)24(22,23)20-8-11(13(16,17)18)21-6-4-19-5-7-21;/h1-3,11,19-20H,4-8H2;1H
InChIKeySYGRBCGSLASAEC-UHFFFAOYSA-N
XLogP1.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
2-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778781
2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)quinoline-5-sulfonamide;hydrochloride
CID 120778493
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
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
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778365

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (CID 120778813) is 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC(N1CCNCC1)C(F)(F)F)c1cccc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is SYGRBCGSLASAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O2S.ClH/c14-9-2-1-3-10(12(9)15)24(22,23)20-8-11(13(16,17)18)21-6-4-19-5-7-21;/h1-3,11,19-20H,4-8H2;1H.
What are the key properties of 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 409.81 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).