2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid

C17H19FN2O4S2 — CID 47012540

IUPAC2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3F)CC2)s1
InChIInChI=1S/C17H19FN2O4S2/c18-15-4-2-1-3-13(15)12-19-7-9-20(10-8-19)26(23,24)17-6-5-14(25-17)11-16(21)22/h1-6H,7-12H2,(H,21,22)
InChIKeyJNESWXMBWBOZDU-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.02
Rot. Bonds6

About 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid

2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid (PubChem CID 47012540) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
PubChem CID47012540
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3F)CC2)s1
InChIInChI=1S/C17H19FN2O4S2/c18-15-4-2-1-3-13(15)12-19-7-9-20(10-8-19)26(23,24)17-6-5-14(25-17)11-16(21)22/h1-6H,7-12H2,(H,21,22)
InChIKeyJNESWXMBWBOZDU-UHFFFAOYSA-N
XLogP2.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 47012548
1-(5-ethylthiophen-2-yl)sulfonyl-4-[2-(2-fluorophenyl)ethyl]piperazine
CID 110412116
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
1-(4-benzylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 34347338
1-benzyl-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113073930
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 63624288
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 55030810
phenyl 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 8765493
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid (CID 47012540) is 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3F)CC2)s1.
What is the InChIKey of 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The InChIKey is JNESWXMBWBOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c18-15-4-2-1-3-13(15)12-19-7-9-20(10-8-19)26(23,24)17-6-5-14(25-17)11-16(21)22/h1-6H,7-12H2,(H,21,22).
What are the key properties of 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid?
2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophen-2-yl]acetic acid is sourced from PubChem (CID 47012540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).