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

C14H17ClF4N4O2S — CID 120778365

IUPAC3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)ccc1F
InChIInChI=1S/C14H16F4N4O2S.ClH/c15-12-2-1-11(7-10(12)8-19)25(23,24)21-9-13(14(16,17)18)22-5-3-20-4-6-22;/h1-2,7,13,20-21H,3-6,9H2;1H
InChIKeyHLQNITLKPIWRLI-UHFFFAOYSA-N
MW416.83 g/mol
LogP1.23
Rot. Bonds5

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

3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120778365) has the molecular formula C14H17ClF4N4O2S and a molecular weight of 416.83 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120778365
Molecular FormulaC14H17ClF4N4O2S
Molecular Weight416.83 g/mol
Exact Mass416.07
IUPAC Name3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)ccc1F
InChIInChI=1S/C14H16F4N4O2S.ClH/c15-12-2-1-11(7-10(12)8-19)25(23,24)21-9-13(14(16,17)18)22-5-3-20-4-6-22;/h1-2,7,13,20-21H,3-6,9H2;1H
InChIKeyHLQNITLKPIWRLI-UHFFFAOYSA-N
XLogP1.23
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778555
3,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778396
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
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
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778661
2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778813
3-cyano-4-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960586
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (CID 120778365) is 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is Cl.N#Cc1cc(S(=O)(=O)NCC(N2CCNCC2)C(F)(F)F)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is HLQNITLKPIWRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N4O2S.ClH/c15-12-2-1-11(7-10(12)8-19)25(23,24)21-9-13(14(16,17)18)22-5-3-20-4-6-22;/h1-2,7,13,20-21H,3-6,9H2;1H.
What are the key properties of 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 416.83 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120778365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).