5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid

C11H16N2O4S — CID 63116676

IUPAC5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-13(5-6-18(2,16)17)10-4-3-8(12)7-9(10)11(14)15/h3-4,7H,5-6,12H2,1-2H3,(H,14,15)
InChIKeyPJLPKJJFYWUXQK-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.45
Rot. Bonds5

About 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid

5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid (PubChem CID 63116676) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
PubChem CID63116676
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-13(5-6-18(2,16)17)10-4-3-8(12)7-9(10)11(14)15/h3-4,7H,5-6,12H2,1-2H3,(H,14,15)
InChIKeyPJLPKJJFYWUXQK-UHFFFAOYSA-N
XLogP0.45
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
5-amino-2-[[3-(dimethylamino)-3-oxopropyl]-methylamino]benzoic acid
CID 63116577
5-amino-2-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 63116498
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
5-amino-2-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]benzoic acid
CID 116616299
5-amino-2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 63116508
3-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 114288792
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
5-amino-N,2-dimethyl-N-(2-methylsulfonylethyl)benzamide;hydrochloride
CID 120622618

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid (CID 63116676) is 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid is CN(CCS(C)(=O)=O)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
The InChIKey is PJLPKJJFYWUXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-13(5-6-18(2,16)17)10-4-3-8(12)7-9(10)11(14)15/h3-4,7H,5-6,12H2,1-2H3,(H,14,15).
What are the key properties of 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid is sourced from PubChem (CID 63116676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).