2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid

C13H20N2O4S — CID 107424920

IUPAC2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid
SMILESCN(C)CCN(CC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O4S/c1-14(2)8-9-15(10-13(16)17)11-4-6-12(7-5-11)20(3,18)19/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyHYKROWINHNCOQX-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.54
Rot. Bonds7

About 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid

2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid (PubChem CID 107424920) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid
PubChem CID107424920
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid
SMILESCN(C)CCN(CC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20N2O4S/c1-14(2)8-9-15(10-13(16)17)11-4-6-12(7-5-11)20(3,18)19/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyHYKROWINHNCOQX-UHFFFAOYSA-N
XLogP0.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
2-[N-(carboxymethyl)-4-(ethylsulfamoyl)anilino]acetic acid
CID 63644748
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698
2-(dimethylamino)-1-(4-methylsulfonylphenyl)ethanone
CID 170896030
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-[(6-chloropyridazin-3-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107424760
N-methyl-N-(4-methylsulfonylphenyl)-2-sulfanylacetamide
CID 115167078
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
CID 55007680
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid?
The IUPAC name of 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid (CID 107424920) is 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid?
The canonical SMILES for 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid is CN(C)CCN(CC(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid?
The InChIKey is HYKROWINHNCOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-14(2)8-9-15(10-13(16)17)11-4-6-12(7-5-11)20(3,18)19/h4-7H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid?
2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid is sourced from PubChem (CID 107424920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).