2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid

C18H17FN2O5S — CID 113083273

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN2O5S/c19-13-5-7-14(8-6-13)27(25,26)21-11-9-20(10-12-21)17(22)15-3-1-2-4-16(15)18(23)24/h1-8H,9-12H2,(H,23,24)
InChIKeyJMWZLXQJBZCTQG-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.67
Rot. Bonds4

About 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid

2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid (PubChem CID 113083273) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
PubChem CID113083273
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN2O5S/c19-13-5-7-14(8-6-13)27(25,26)21-11-9-20(10-12-21)17(22)15-3-1-2-4-16(15)18(23)24/h1-8H,9-12H2,(H,23,24)
InChIKeyJMWZLXQJBZCTQG-UHFFFAOYSA-N
XLogP1.67
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
5-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095932
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8924723
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 17461395

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid (CID 113083273) is 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid?
The InChIKey is JMWZLXQJBZCTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-13-5-7-14(8-6-13)27(25,26)21-11-9-20(10-12-21)17(22)15-3-1-2-4-16(15)18(23)24/h1-8H,9-12H2,(H,23,24).
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid?
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid has a molecular weight of 392.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 113083273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).