2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid

C9H18N2O4S — CID 43585164

IUPAC2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid
SMILESCC(C)N1CCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(2)10-3-5-11(6-4-10)16(14,15)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyZWRUUXZPRUVGMW-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.57
Rot. Bonds4

About 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid

2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid (PubChem CID 43585164) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid
PubChem CID43585164
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid
SMILESCC(C)N1CCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(2)10-3-5-11(6-4-10)16(14,15)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyZWRUUXZPRUVGMW-UHFFFAOYSA-N
XLogP-0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid?
The IUPAC name of 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid (CID 43585164) is 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid?
The canonical SMILES for 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid is CC(C)N1CCN(S(=O)(=O)CC(=O)O)CC1.
What is the InChIKey of 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid?
The InChIKey is ZWRUUXZPRUVGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(2)10-3-5-11(6-4-10)16(14,15)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid?
2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid has a molecular weight of 250.32 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperazin-1-yl)sulfonylacetic acid is sourced from PubChem (CID 43585164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).