[2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide

C11H13ClF3N3O2S — CID 28951051

IUPAC[2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
SMILESO=S(=O)([N-]c1c(Cl)cccc1C(F)(F)F)N1CC[NH2+]CC1
InChIInChI=1S/C11H12ClF3N3O2S/c12-9-3-1-2-8(11(13,14)15)10(9)17-21(19,20)18-6-4-16-5-7-18/h1-3,16H,4-7H2/q-1/p+1
InChIKeyCKKOHQJZZUUEPE-UHFFFAOYSA-O
MW343.76 g/mol
LogP1.49
Rot. Bonds3

About [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide

[2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide (PubChem CID 28951051) has the molecular formula C11H13ClF3N3O2S and a molecular weight of 343.76 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide.

Molecular Properties

Compound Name[2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
PubChem CID28951051
Molecular FormulaC11H13ClF3N3O2S
Molecular Weight343.76 g/mol
Exact Mass343.04
IUPAC Name[2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
SMILESO=S(=O)([N-]c1c(Cl)cccc1C(F)(F)F)N1CC[NH2+]CC1
InChIInChI=1S/C11H12ClF3N3O2S/c12-9-3-1-2-8(11(13,14)15)10(9)17-21(19,20)18-6-4-16-5-7-18/h1-3,16H,4-7H2/q-1/p+1
InChIKeyCKKOHQJZZUUEPE-UHFFFAOYSA-O
XLogP1.49
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chloro-2-(trifluoromethyl)phenyl)piperazine
CID 53741154
Piperazin-4-ium-1-ylsulfonyl-[2-(trifluoromethyl)phenyl]azanide
CID 28527941
N-[2-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 28527942
N-[2-chloro-6-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 28950898
N-[2-chloro-6-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 28951052
[4-Chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
CID 29041825
N-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 29041826
(2-Chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide
CID 29080511
N-(2-chloro-4-fluorophenyl)piperazine-1-sulfonamide
CID 29080512
[2-Chloro-5-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
CID 29775995
N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 29775996
2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]ethanesulfonamide
CID 43121876

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
The IUPAC name of [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide (CID 28951051) is [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide.
What is the SMILES notation for [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
The canonical SMILES for [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide is O=S(=O)([N-]c1c(Cl)cccc1C(F)(F)F)N1CC[NH2+]CC1.
What is the InChIKey of [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
The InChIKey is CKKOHQJZZUUEPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12ClF3N3O2S/c12-9-3-1-2-8(11(13,14)15)10(9)17-21(19,20)18-6-4-16-5-7-18/h1-3,16H,4-7H2/q-1/p+1.
What are the key properties of [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
[2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide has a molecular weight of 343.76 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide is sourced from PubChem (CID 28951051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).