1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium

C15H21ClFN2O2S+ — CID 8680890

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O2S/c1-12(2)5-6-18-7-9-19(10-8-18)22(20,21)13-3-4-15(17)14(16)11-13/h3-5,11H,6-10H2,1-2H3/p+1
InChIKeyBPAJFXSKHJRHIG-UHFFFAOYSA-O
MW347.86 g/mol
LogP1.33
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium

1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium (PubChem CID 8680890) has the molecular formula C15H21ClFN2O2S+ and a molecular weight of 347.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
PubChem CID8680890
Molecular FormulaC15H21ClFN2O2S+
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O2S/c1-12(2)5-6-18-7-9-19(10-8-18)22(20,21)13-3-4-15(17)14(16)11-13/h3-5,11H,6-10H2,1-2H3/p+1
InChIKeyBPAJFXSKHJRHIG-UHFFFAOYSA-O
XLogP1.33
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
CID 8597936
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8621688
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
2-[[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8680953
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8680917
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium (CID 8680890) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium is CC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
The InChIKey is BPAJFXSKHJRHIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClFN2O2S/c1-12(2)5-6-18-7-9-19(10-8-18)22(20,21)13-3-4-15(17)14(16)11-13/h3-5,11H,6-10H2,1-2H3/p+1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium has a molecular weight of 347.86 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium is sourced from PubChem (CID 8680890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).