1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

C17H16ClF3N2O3S2 — CID 4850276

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16ClF3N2O3S2/c18-15-4-3-13(11-14(15)17(19,20)21)28(25,26)23-7-5-22(6-8-23)16(24)10-12-2-1-9-27-12/h1-4,9,11H,5-8,10H2
InChIKeyQYUYXNGSQBIYHU-UHFFFAOYSA-N
MW452.91 g/mol
LogP3.50
Rot. Bonds4

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 4850276) has the molecular formula C17H16ClF3N2O3S2 and a molecular weight of 452.91 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID4850276
Molecular FormulaC17H16ClF3N2O3S2
Molecular Weight452.91 g/mol
Exact Mass452.02
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H16ClF3N2O3S2/c18-15-4-3-13(11-14(15)17(19,20)21)28(25,26)23-7-5-22(6-8-23)16(24)10-12-2-1-9-27-12/h1-4,9,11H,5-8,10H2
InChIKeyQYUYXNGSQBIYHU-UHFFFAOYSA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 4850276) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is QYUYXNGSQBIYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S2/c18-15-4-3-13(11-14(15)17(19,20)21)28(25,26)23-7-5-22(6-8-23)16(24)10-12-2-1-9-27-12/h1-4,9,11H,5-8,10H2.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 452.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 4850276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).