3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid

C14H22N2O4S — CID 62852400

IUPAC3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
SMILESCCNS(=O)(=O)c1ccccc1N(CC)CC(C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-15-21(19,20)13-9-7-6-8-12(13)16(5-2)10-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyYTRDKZBDLOHWDT-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.53
Rot. Bonds8

About 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid

3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid (PubChem CID 62852400) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
PubChem CID62852400
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
SMILESCCNS(=O)(=O)c1ccccc1N(CC)CC(C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-15-21(19,20)13-9-7-6-8-12(13)16(5-2)10-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyYTRDKZBDLOHWDT-UHFFFAOYSA-N
XLogP1.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
CID 55123154
2-[2-(ethylsulfamoyl)-N-propylanilino]acetic acid
CID 61007878
3-[2-(ethylsulfamoyl)-N-methylanilino]propanoic acid
CID 55025594
2-[2-(ethylsulfamoyl)anilino]propanoic acid
CID 43468803
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-propan-2-ylbenzenesulfonamide
CID 79378942
3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62676272
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-methylbenzenesulfonamide
CID 79389694
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
N-ethyl-2-(2-hydroxypropylamino)benzenesulfonamide
CID 43500232

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid (CID 62852400) is 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid is CCNS(=O)(=O)c1ccccc1N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
The InChIKey is YTRDKZBDLOHWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-15-21(19,20)13-9-7-6-8-12(13)16(5-2)10-11(3)14(17)18/h6-9,11,15H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid?
3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 62852400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).