(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C18H19F3N2O3S2 — CID 38753324

IUPAC(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)sc1C
InChIInChI=1S/C18H19F3N2O3S2/c1-3-12-10-14(27-11(12)2)18(24)22-6-8-23(9-7-22)28(25,26)15-5-4-13(19)16(20)17(15)21/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWIXMQISKGSALIF-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.18
Rot. Bonds4

About (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 38753324) has the molecular formula C18H19F3N2O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID38753324
Molecular FormulaC18H19F3N2O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)sc1C
InChIInChI=1S/C18H19F3N2O3S2/c1-3-12-10-14(27-11(12)2)18(24)22-6-8-23(9-7-22)28(25,26)15-5-4-13(19)16(20)17(15)21/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWIXMQISKGSALIF-UHFFFAOYSA-N
XLogP3.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9370334
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-4-propylthiophen-2-yl)methanone
CID 26382500
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 55716288
azepan-1-yl-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 60634850
ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630575
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293300
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
1-[4-[4-(4-ethyl-5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 17448046
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
(4-ethyl-5-methylthiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 78785729

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 38753324) is (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)sc1C.
What is the InChIKey of (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is WIXMQISKGSALIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S2/c1-3-12-10-14(27-11(12)2)18(24)22-6-8-23(9-7-22)28(25,26)15-5-4-13(19)16(20)17(15)21/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 432.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 38753324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).