1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium

C12H17Cl2N2O2S+ — CID 6957242

IUPAC1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
SMILESCC[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C12H16Cl2N2O2S/c1-2-15-5-7-16(8-6-15)19(17,18)12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3/p+1
InChIKeyMOLUHZAMKYWOSR-UHFFFAOYSA-O
MW324.25 g/mol
LogP0.90
Rot. Bonds3

About 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium

1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium (PubChem CID 6957242) has the molecular formula C12H17Cl2N2O2S+ and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
PubChem CID6957242
Molecular FormulaC12H17Cl2N2O2S+
Molecular Weight324.25 g/mol
Exact Mass323.04
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
SMILESCC[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C12H16Cl2N2O2S/c1-2-15-5-7-16(8-6-15)19(17,18)12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3/p+1
InChIKeyMOLUHZAMKYWOSR-UHFFFAOYSA-O
XLogP0.90
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
N'-acetyl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8553782
1-(2,5-dichlorophenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684894
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
1-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834631
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748349
1-(2,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672458
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium (CID 6957242) is 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium is CC[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium?
The InChIKey is MOLUHZAMKYWOSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-2-15-5-7-16(8-6-15)19(17,18)12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3/p+1.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium?
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium has a molecular weight of 324.25 g/mol, XLogP of 0.90, 3 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-ethylpiperazin-4-ium is sourced from PubChem (CID 6957242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).