2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid

C16H17FN2O4S2 — CID 45292563

IUPAC2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)ccc1F
InChIInChI=1S/C16H17FN2O4S2/c17-15-2-1-13(9-14(15)16(20)21)25(22,23)19-6-4-18(5-7-19)10-12-3-8-24-11-12/h1-3,8-9,11H,4-7,10H2,(H,20,21)
InChIKeyAUWAYDMUEHWJCR-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.09
Rot. Bonds5

About 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid

2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 45292563) has the molecular formula C16H17FN2O4S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID45292563
Molecular FormulaC16H17FN2O4S2
Molecular Weight384.45 g/mol
Exact Mass384.06
IUPAC Name2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)ccc1F
InChIInChI=1S/C16H17FN2O4S2/c17-15-2-1-13(9-14(15)16(20)21)25(22,23)19-6-4-18(5-7-19)10-12-3-8-24-11-12/h1-3,8-9,11H,4-7,10H2,(H,20,21)
InChIKeyAUWAYDMUEHWJCR-UHFFFAOYSA-N
XLogP2.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770625
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid
CID 60948877
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181425
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
4-chloro-N-methyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9181355
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181515
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid (CID 45292563) is 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is AUWAYDMUEHWJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S2/c17-15-2-1-13(9-14(15)16(20)21)25(22,23)19-6-4-18(5-7-19)10-12-3-8-24-11-12/h1-3,8-9,11H,4-7,10H2,(H,20,21).
What are the key properties of 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid?
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 384.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 45292563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).