2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride

C13H19Cl2F4N3O2S — CID 119966645

IUPAC2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCN1CCNCC1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4N3O2S.2ClH/c14-11-2-1-10(13(15,16)17)9-12(11)23(21,22)19-5-8-20-6-3-18-4-7-20;;/h1-2,9,18-19H,3-8H2;2*1H
InChIKeyFXJKQWHJAJFBLV-UHFFFAOYSA-N
MW428.28 g/mol
LogP1.87
Rot. Bonds5

About 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride

2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride (PubChem CID 119966645) has the molecular formula C13H19Cl2F4N3O2S and a molecular weight of 428.28 g/mol. Its IUPAC name is 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride
PubChem CID119966645
Molecular FormulaC13H19Cl2F4N3O2S
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCN1CCNCC1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4N3O2S.2ClH/c14-11-2-1-10(13(15,16)17)9-12(11)23(21,22)19-5-8-20-6-3-18-4-7-20;;/h1-2,9,18-19H,3-8H2;2*1H
InChIKeyFXJKQWHJAJFBLV-UHFFFAOYSA-N
XLogP1.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 704295
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CID 2305612
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CID 2773944
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CID 2460832
CID 2460832
CID 3024952
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CID 2554578
CID 2554578
CID 71677775
CID 71677775
CID 23724447
CID 23724447
CID 697788
CID 697788
CID 2444064
CID 2444064
CID 16196892
CID 16196892

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride (CID 119966645) is 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCN1CCNCC1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is FXJKQWHJAJFBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O2S.2ClH/c14-11-2-1-10(13(15,16)17)9-12(11)23(21,22)19-5-8-20-6-3-18-4-7-20;;/h1-2,9,18-19H,3-8H2;2*1H.
What are the key properties of 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 428.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119966645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).