1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium

C17H18Cl2FN2O2S+ — CID 4107120

IUPAC1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H17Cl2FN2O2S/c18-14-4-5-16(19)17(11-14)25(23,24)22-8-6-21(7-9-22)12-13-2-1-3-15(20)10-13/h1-5,10-11H,6-9,12H2/p+1
InChIKeyBTKJDYCVDWLPMP-UHFFFAOYSA-O
MW404.31 g/mol
LogP2.22
Rot. Bonds4

About 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium

1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium (PubChem CID 4107120) has the molecular formula C17H18Cl2FN2O2S+ and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
PubChem CID4107120
Molecular FormulaC17H18Cl2FN2O2S+
Molecular Weight404.31 g/mol
Exact Mass403.04
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H17Cl2FN2O2S/c18-14-4-5-16(19)17(11-14)25(23,24)22-8-6-21(7-9-22)12-13-2-1-3-15(20)10-13/h1-5,10-11H,6-9,12H2/p+1
InChIKeyBTKJDYCVDWLPMP-UHFFFAOYSA-O
XLogP2.22
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4249955
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
CID 19582940
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium (CID 4107120) is 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium is O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
The InChIKey is BTKJDYCVDWLPMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2FN2O2S/c18-14-4-5-16(19)17(11-14)25(23,24)22-8-6-21(7-9-22)12-13-2-1-3-15(20)10-13/h1-5,10-11H,6-9,12H2/p+1.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium has a molecular weight of 404.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 4107120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).