1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium

C10H12BrCl2N2O2S+ — CID 7063088

IUPAC1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC[NH2+]CC1
InChIInChI=1S/C10H11BrCl2N2O2S/c11-7-5-8(12)10(9(13)6-7)18(16,17)15-3-1-14-2-4-15/h5-6,14H,1-4H2/p+1
InChIKeyYEOHRRUXVXSYRN-UHFFFAOYSA-O
MW375.10 g/mol
LogP1.32
Rot. Bonds2

About 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium

1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium (PubChem CID 7063088) has the molecular formula C10H12BrCl2N2O2S+ and a molecular weight of 375.10 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium
PubChem CID7063088
Molecular FormulaC10H12BrCl2N2O2S+
Molecular Weight375.10 g/mol
Exact Mass372.92
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC[NH2+]CC1
InChIInChI=1S/C10H11BrCl2N2O2S/c11-7-5-8(12)10(9(13)6-7)18(16,17)15-3-1-14-2-4-15/h5-6,14H,1-4H2/p+1
InChIKeyYEOHRRUXVXSYRN-UHFFFAOYSA-O
XLogP1.32
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium (CID 7063088) is 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC[NH2+]CC1.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium?
The InChIKey is YEOHRRUXVXSYRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11BrCl2N2O2S/c11-7-5-8(12)10(9(13)6-7)18(16,17)15-3-1-14-2-4-15/h5-6,14H,1-4H2/p+1.
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium?
1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium has a molecular weight of 375.10 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-4-ium is sourced from PubChem (CID 7063088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).