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

C11H13ClF3N3O2S — CID 29041825

IUPAC[4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
SMILESO=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)N1CC[NH2+]CC1
InChIInChI=1S/C11H12ClF3N3O2S/c12-8-1-2-10(9(7-8)11(13,14)15)17-21(19,20)18-5-3-16-4-6-18/h1-2,7,16H,3-6H2/q-1/p+1
InChIKeyNCBCZRODRSNUMV-UHFFFAOYSA-O
MW343.76 g/mol
LogP1.49
Rot. Bonds3

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

[4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide (PubChem CID 29041825) has the molecular formula C11H13ClF3N3O2S and a molecular weight of 343.76 g/mol. Its IUPAC name is [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide.

Molecular Properties

Compound Name[4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
PubChem CID29041825
Molecular FormulaC11H13ClF3N3O2S
Molecular Weight343.76 g/mol
Exact Mass343.04
IUPAC Name[4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide
SMILESO=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)N1CC[NH2+]CC1
InChIInChI=1S/C11H12ClF3N3O2S/c12-8-1-2-10(9(7-8)11(13,14)15)17-21(19,20)18-5-3-16-4-6-18/h1-2,7,16H,3-6H2/q-1/p+1
InChIKeyNCBCZRODRSNUMV-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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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
The IUPAC name of [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide (CID 29041825) is [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide.
What is the SMILES notation for [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
The canonical SMILES for [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide is O=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)N1CC[NH2+]CC1.
What is the InChIKey of [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
The InChIKey is NCBCZRODRSNUMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12ClF3N3O2S/c12-8-1-2-10(9(7-8)11(13,14)15)17-21(19,20)18-5-3-16-4-6-18/h1-2,7,16H,3-6H2/q-1/p+1.
What are the key properties of [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide?
[4-chloro-2-(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 [4-chloro-2-(trifluoromethyl)phenyl]-piperazin-4-ium-1-ylsulfonylazanide is sourced from PubChem (CID 29041825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).