(2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide

C10H13ClFN3O2S — CID 29080511

IUPAC(2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide
SMILESO=S(=O)([N-]c1ccc(F)cc1Cl)N1CC[NH2+]CC1
InChIInChI=1S/C10H12ClFN3O2S/c11-9-7-8(12)1-2-10(9)14-18(16,17)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2/q-1/p+1
InChIKeyJKKLTXHYKFBYSF-UHFFFAOYSA-O
MW293.75 g/mol
LogP0.61
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide

(2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide (PubChem CID 29080511) has the molecular formula C10H13ClFN3O2S and a molecular weight of 293.75 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide
PubChem CID29080511
Molecular FormulaC10H13ClFN3O2S
Molecular Weight293.75 g/mol
Exact Mass293.04
IUPAC Name(2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide
SMILESO=S(=O)([N-]c1ccc(F)cc1Cl)N1CC[NH2+]CC1
InChIInChI=1S/C10H12ClFN3O2S/c11-9-7-8(12)1-2-10(9)14-18(16,17)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2/q-1/p+1
InChIKeyJKKLTXHYKFBYSF-UHFFFAOYSA-O
XLogP0.61
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide?
The IUPAC name of (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide (CID 29080511) is (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide?
The canonical SMILES for (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide is O=S(=O)([N-]c1ccc(F)cc1Cl)N1CC[NH2+]CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide?
The InChIKey is JKKLTXHYKFBYSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12ClFN3O2S/c11-9-7-8(12)1-2-10(9)14-18(16,17)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2/q-1/p+1.
What are the key properties of (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide?
(2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide has a molecular weight of 293.75 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-piperazin-4-ium-1-ylsulfonylazanide is sourced from PubChem (CID 29080511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).