2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride

C12H18ClF2N2O3S+ — CID 45479736

IUPAC2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1F)N1CC[NH+](CCO)CC1
InChIInChI=1S/C12H16F2N2O3S.ClH/c13-10-1-2-12(11(14)9-10)20(18,19)16-5-3-15(4-6-16)7-8-17;/h1-2,9,17H,3-8H2;1H/p+1
InChIKeyZZQGHJFNCXYAQE-UHFFFAOYSA-O
MW343.80 g/mol
LogP-0.73
Rot. Bonds4

About 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride (PubChem CID 45479736) has the molecular formula C12H18ClF2N2O3S+ and a molecular weight of 343.80 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride
PubChem CID45479736
Molecular FormulaC12H18ClF2N2O3S+
Molecular Weight343.80 g/mol
Exact Mass343.07
IUPAC Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride
SMILESCl.O=S(=O)(c1ccc(F)cc1F)N1CC[NH+](CCO)CC1
InChIInChI=1S/C12H16F2N2O3S.ClH/c13-10-1-2-12(11(14)9-10)20(18,19)16-5-3-15(4-6-16)7-8-17;/h1-2,9,17H,3-8H2;1H/p+1
InChIKeyZZQGHJFNCXYAQE-UHFFFAOYSA-O
XLogP-0.73
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzenesulfonyl)piperazine
CID 2063342
2-(4-(Phenylsulfonyl)piperazin-1-yl)ethanol
CID 668789
1-(3-Fluoro-benzenesulfonyl)-piperazine
CID 2106912
1-(2,4-Difluorobenzenesulfonyl)piperazine
CID 4962596
1-(2-Fluorobenzenesulfonyl)piperazine hydrochloride
CID 24250755
4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzenesulfonamide
CID 44564850
2-fluoro-N-(4-morpholinobut-2-yn-1-yl)benzenesulfonamide
CID 71792747
(S)-1-[4-(p-fluorophenylsulfonyl)-1-piperazinyl]-2-propanol
CID 94313893
4-Iodo-N-(2-morpholin-4-yl-ethyl)-benzenesulfonamide
CID 2294442
1-(2-Fluoro-benzenesulfonyl)-piperazine
CID 2388821
1-(2,6-Difluorobenzenesulfonyl)piperazine
CID 2405183
2-[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 2493430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride (CID 45479736) is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride is Cl.O=S(=O)(c1ccc(F)cc1F)N1CC[NH+](CCO)CC1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride?
The InChIKey is ZZQGHJFNCXYAQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16F2N2O3S.ClH/c13-10-1-2-12(11(14)9-10)20(18,19)16-5-3-15(4-6-16)7-8-17;/h1-2,9,17H,3-8H2;1H/p+1.
What are the key properties of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride?
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride has a molecular weight of 343.80 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 45479736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).