2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid

C12H17NO4S — CID 79850557

IUPAC2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
SMILESCc1cc(N(C)CCS(C)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-9-8-10(4-5-11(9)12(14)15)13(2)6-7-18(3,16)17/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyOQHFNIQTEBOYAC-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.17
Rot. Bonds5

About 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid

2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid (PubChem CID 79850557) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
PubChem CID79850557
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
SMILESCc1cc(N(C)CCS(C)(=O)=O)ccc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-9-8-10(4-5-11(9)12(14)15)13(2)6-7-18(3,16)17/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyOQHFNIQTEBOYAC-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79865154
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
2-methyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 62135454
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
CID 113295942
4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline
CID 79843642
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid (CID 79850557) is 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid is Cc1cc(N(C)CCS(C)(=O)=O)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
The InChIKey is OQHFNIQTEBOYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-8-10(4-5-11(9)12(14)15)13(2)6-7-18(3,16)17/h4-5,8H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid?
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid is sourced from PubChem (CID 79850557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).