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

C12H17N3O4S — CID 115934949

IUPAC3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
SMILESCS(=O)(=O)N1CCN(c2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)15-7-5-14(6-8-15)11-9(12(16)17)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3,(H,16,17)
InChIKeyMLQHIEHPNWZQLA-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.05
Rot. Bonds3

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

3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid (PubChem CID 115934949) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
PubChem CID115934949
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
SMILESCS(=O)(=O)N1CCN(c2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)15-7-5-14(6-8-15)11-9(12(16)17)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3,(H,16,17)
InChIKeyMLQHIEHPNWZQLA-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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Related Compounds

3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
CID 84698678
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
3-amino-2-(4-methylazepan-1-yl)benzoic acid
CID 112578959
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
CID 112577649
3-amino-2-(azetidin-1-yl)benzamide
CID 130548096
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
CID 104612778
(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 81395584
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid (CID 115934949) is 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid is CS(=O)(=O)N1CCN(c2c(N)cccc2C(=O)O)CC1.
What is the InChIKey of 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
The InChIKey is MLQHIEHPNWZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)15-7-5-14(6-8-15)11-9(12(16)17)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid?
3-amino-2-(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 3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 115934949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).