2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid

C12H17N3O4S — CID 115546018

IUPAC2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
SMILESCS(=O)(=O)N1CCN(c2cccc(C(=O)O)c2N)CC1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)15-7-5-14(6-8-15)10-4-2-3-9(11(10)13)12(16)17/h2-4H,5-8,13H2,1H3,(H,16,17)
InChIKeyRETLSTHGDHEUGS-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.05
Rot. Bonds3

About 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid

2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid (PubChem CID 115546018) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
PubChem CID115546018
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
SMILESCS(=O)(=O)N1CCN(c2cccc(C(=O)O)c2N)CC1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)15-7-5-14(6-8-15)10-4-2-3-9(11(10)13)12(16)17/h2-4H,5-8,13H2,1H3,(H,16,17)
InChIKeyRETLSTHGDHEUGS-UHFFFAOYSA-N
XLogP0.05
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid (CID 115546018) is 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid is CS(=O)(=O)N1CCN(c2cccc(C(=O)O)c2N)CC1.
What is the InChIKey of 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The InChIKey is RETLSTHGDHEUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)15-7-5-14(6-8-15)10-4-2-3-9(11(10)13)12(16)17/h2-4H,5-8,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 115546018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).