3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid

C12H18N2O4S — CID 55025594

IUPAC3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid
SMILESCCNS(=O)(=O)c1ccccc1N(C)CCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-13-19(17,18)11-7-5-4-6-10(11)14(2)9-8-12(15)16/h4-7,13H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyGMVNJGBLPIKDPJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.90
Rot. Bonds7

About 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid

3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid (PubChem CID 55025594) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid
PubChem CID55025594
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid
SMILESCCNS(=O)(=O)c1ccccc1N(C)CCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-13-19(17,18)11-7-5-4-6-10(11)14(2)9-8-12(15)16/h4-7,13H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyGMVNJGBLPIKDPJ-UHFFFAOYSA-N
XLogP0.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(ethylsulfamoyl)-N-propylanilino]acetic acid
CID 61007878
2-(ethylsulfamoyl)benzoic acid
CID 18725198
3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62852400
N-ethyl-2-[methyl(piperidin-4-ylmethyl)amino]benzenesulfonamide
CID 79704235
methyl 2-[N-methyl-2-(propylsulfamoyl)anilino]acetate
CID 62005097
2-(2-ethylsulfonyl-N-methylanilino)acetic acid
CID 43453508
ethyl 3-(2-ethylsulfonyl-N-methylanilino)propanoate
CID 62007156
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
ethyl 3-(N-methyl-2-propylsulfonylanilino)propanoate
CID 62007157
2-[2-(dimethylsulfamoyl)-N-methylanilino]acetic acid
CID 43454434
N-ethyl-2-iodobenzenesulfonamide
CID 626580
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid?
The IUPAC name of 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid (CID 55025594) is 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid.
What is the SMILES notation for 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid?
The canonical SMILES for 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid is CCNS(=O)(=O)c1ccccc1N(C)CCC(=O)O.
What is the InChIKey of 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid?
The InChIKey is GMVNJGBLPIKDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-13-19(17,18)11-7-5-4-6-10(11)14(2)9-8-12(15)16/h4-7,13H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid?
3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid is sourced from PubChem (CID 55025594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).