2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid

C9H18N2O4S — CID 60860075

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

About 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid

2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid (PubChem CID 60860075) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid
PubChem CID60860075
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid
SMILESCC(C)S(=O)(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H18N2O4S/c1-8(2)16(14,15)11-5-3-10(4-6-11)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyFBQHTWOYIWBERX-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

Analyze 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid (CID 60860075) is 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid is CC(C)S(=O)(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid?
The InChIKey is FBQHTWOYIWBERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-8(2)16(14,15)11-5-3-10(4-6-11)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic acid?
2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetic 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-ylsulfonylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 60860075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).