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

C9H17N3O4S — CID 66202541

IUPAC2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C9H17N3O4S/c13-9(14)7-17(15,16)12-3-1-11(2-4-12)8-5-10-6-8/h8,10H,1-7H2,(H,13,14)
InChIKeyHNNLQJCGUSXZQP-UHFFFAOYSA-N
MW263.32 g/mol
LogP-2.01
Rot. Bonds4

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

2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid (PubChem CID 66202541) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid
PubChem CID66202541
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C9H17N3O4S/c13-9(14)7-17(15,16)12-3-1-11(2-4-12)8-5-10-6-8/h8,10H,1-7H2,(H,13,14)
InChIKeyHNNLQJCGUSXZQP-UHFFFAOYSA-N
XLogP-2.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-2.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid (CID 66202541) is 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCN(C2CNC2)CC1.
What is the InChIKey of 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid?
The InChIKey is HNNLQJCGUSXZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c13-9(14)7-17(15,16)12-3-1-11(2-4-12)8-5-10-6-8/h8,10H,1-7H2,(H,13,14).
What are the key properties of 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid?
2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid has a molecular weight of 263.32 g/mol, XLogP of -2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidin-3-yl)piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 66202541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).