3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine

C15H14ClF3N4O2S — CID 121060950

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C15H14ClF3N4O2S/c16-12-4-3-11(15(17,18)19)10-13(12)26(24,25)23-8-6-22(7-9-23)14-2-1-5-20-21-14/h1-5,10H,6-9H2
InChIKeyMTWOYCMICXGGCQ-UHFFFAOYSA-N
MW406.82 g/mol
LogP2.66
Rot. Bonds3

About 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine

3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine (PubChem CID 121060950) has the molecular formula C15H14ClF3N4O2S and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine
PubChem CID121060950
Molecular FormulaC15H14ClF3N4O2S
Molecular Weight406.82 g/mol
Exact Mass406.05
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C15H14ClF3N4O2S/c16-12-4-3-11(15(17,18)19)10-13(12)26(24,25)23-8-6-22(7-9-23)14-2-1-5-20-21-14/h1-5,10H,6-9H2
InChIKeyMTWOYCMICXGGCQ-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine (CID 121060950) is 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2cccnn2)CC1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine?
The InChIKey is MTWOYCMICXGGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2S/c16-12-4-3-11(15(17,18)19)10-13(12)26(24,25)23-8-6-22(7-9-23)14-2-1-5-20-21-14/h1-5,10H,6-9H2.
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine?
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine has a molecular weight of 406.82 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine is sourced from PubChem (CID 121060950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).