2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid

C11H16N2O4S2 — CID 60948877

IUPAC2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C11H16N2O4S2/c14-11(15)9-19(16,17)13-4-2-12(3-5-13)7-10-1-6-18-8-10/h1,6,8H,2-5,7,9H2,(H,14,15)
InChIKeyDZXVWAQHFIVRNZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.28
Rot. Bonds5

About 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid

2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid (PubChem CID 60948877) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid
PubChem CID60948877
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C11H16N2O4S2/c14-11(15)9-19(16,17)13-4-2-12(3-5-13)7-10-1-6-18-8-10/h1,6,8H,2-5,7,9H2,(H,14,15)
InChIKeyDZXVWAQHFIVRNZ-UHFFFAOYSA-N
XLogP0.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propylsulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770650
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
CID 60948108
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
1-(4-fluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770625
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
2,2,3,3-tetrafluoro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 103732222
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
(3-aminocyclopentyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66008131
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid (CID 60948877) is 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
The InChIKey is DZXVWAQHFIVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c14-11(15)9-19(16,17)13-4-2-12(3-5-13)7-10-1-6-18-8-10/h1,6,8H,2-5,7,9H2,(H,14,15).
What are the key properties of 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid?
2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid has a molecular weight of 304.39 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 60948877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).