[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate

C17H17FN2O5S2 — CID 9199359

IUPAC[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C17H17FN2O5S2/c18-13-3-1-4-14(11-13)27(23,24)20-8-6-19(7-9-20)16(21)12-25-17(22)15-5-2-10-26-15/h1-5,10-11H,6-9,12H2
InChIKeyBAXUCSNVCZWYNW-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.58
Rot. Bonds5

About [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate

[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 9199359) has the molecular formula C17H17FN2O5S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID9199359
Molecular FormulaC17H17FN2O5S2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC Name[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C17H17FN2O5S2/c18-13-3-1-4-14(11-13)27(23,24)20-8-6-19(7-9-20)16(21)12-25-17(22)15-5-2-10-26-15/h1-5,10-11H,6-9,12H2
InChIKeyBAXUCSNVCZWYNW-UHFFFAOYSA-N
XLogP1.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 71905138
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
(2-oxo-2-piperidin-1-ylethyl) thiophene-2-carboxylate
CID 2356154
2-(3-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8924494
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 41292185
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate (CID 9199359) is [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1.
What is the InChIKey of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is BAXUCSNVCZWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S2/c18-13-3-1-4-14(11-13)27(23,24)20-8-6-19(7-9-20)16(21)12-25-17(22)15-5-2-10-26-15/h1-5,10-11H,6-9,12H2.
What are the key properties of [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate?
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 9199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).