5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C16H15FN2O5S2 — CID 45386918

IUPAC5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C16H15FN2O5S2/c17-13-3-1-2-11(8-13)15(20)18-4-6-19(7-5-18)26(23,24)14-9-12(10-25-14)16(21)22/h1-3,8-10H,4-7H2,(H,21,22)
InChIKeyCKOOJLOFENJLEU-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.73
Rot. Bonds4

About 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 45386918) has the molecular formula C16H15FN2O5S2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID45386918
Molecular FormulaC16H15FN2O5S2
Molecular Weight398.44 g/mol
Exact Mass398.04
IUPAC Name5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C16H15FN2O5S2/c17-13-3-1-2-11(8-13)15(20)18-4-6-19(7-5-18)26(23,24)14-9-12(10-25-14)16(21)22/h1-3,8-10H,4-7H2,(H,21,22)
InChIKeyCKOOJLOFENJLEU-UHFFFAOYSA-N
XLogP1.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 45386918) is 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is O=C(O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is CKOOJLOFENJLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S2/c17-13-3-1-2-11(8-13)15(20)18-4-6-19(7-5-18)26(23,24)14-9-12(10-25-14)16(21)22/h1-3,8-10H,4-7H2,(H,21,22).
What are the key properties of 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 45386918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).