5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C17H19FN2O5S2 — CID 47012552

IUPAC5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCOc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C17H19FN2O5S2/c1-25-15-3-2-14(18)8-12(15)10-19-4-6-20(7-5-19)27(23,24)16-9-13(11-26-16)17(21)22/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22)
InChIKeyVDZGDEZVQNCKTE-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.10
Rot. Bonds6

About 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 47012552) has the molecular formula C17H19FN2O5S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID47012552
Molecular FormulaC17H19FN2O5S2
Molecular Weight414.48 g/mol
Exact Mass414.07
IUPAC Name5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCOc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C17H19FN2O5S2/c1-25-15-3-2-14(18)8-12(15)10-19-4-6-20(7-5-19)27(23,24)16-9-13(11-26-16)17(21)22/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22)
InChIKeyVDZGDEZVQNCKTE-UHFFFAOYSA-N
XLogP2.10
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 166240890
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
1-(2-chlorophenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 38749302
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45386918
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 119833150
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 47012552) is 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is COc1ccc(F)cc1CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is VDZGDEZVQNCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S2/c1-25-15-3-2-14(18)8-12(15)10-19-4-6-20(7-5-19)27(23,24)16-9-13(11-26-16)17(21)22/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22).
What are the key properties of 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 47012552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).