(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H21F3N2O3S2 — CID 24543644

IUPAC(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C
InChIInChI=1S/C19H21F3N2O3S2/c1-3-16-13(2)12-17(28-16)18(25)23-8-10-24(11-9-23)29(26,27)15-6-4-14(5-7-15)19(20,21)22/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRWIAFQSLVAIBNG-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.78
Rot. Bonds4

About (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 24543644) has the molecular formula C19H21F3N2O3S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID24543644
Molecular FormulaC19H21F3N2O3S2
Molecular Weight446.52 g/mol
Exact Mass446.09
IUPAC Name(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C
InChIInChI=1S/C19H21F3N2O3S2/c1-3-16-13(2)12-17(28-16)18(25)23-8-10-24(11-9-23)29(26,27)15-6-4-14(5-7-15)19(20,21)22/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRWIAFQSLVAIBNG-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 24543644) is (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is CCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C.
What is the InChIKey of (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is RWIAFQSLVAIBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S2/c1-3-16-13(2)12-17(28-16)18(25)23-8-10-24(11-9-23)29(26,27)15-6-4-14(5-7-15)19(20,21)22/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 446.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24543644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).