3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid

C13H19NO4S — CID 55123154

IUPAC3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-4-14(9-10(2)13(15)16)11-7-5-6-8-12(11)19(3,17)18/h5-8,10H,4,9H2,1-3H3,(H,15,16)
InChIKeyZWNLPQQKUBCLEV-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.64
Rot. Bonds6

About 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid

3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid (PubChem CID 55123154) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
PubChem CID55123154
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-4-14(9-10(2)13(15)16)11-7-5-6-8-12(11)19(3,17)18/h5-8,10H,4,9H2,1-3H3,(H,15,16)
InChIKeyZWNLPQQKUBCLEV-UHFFFAOYSA-N
XLogP1.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-ethyl-2-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62852400
1-(N-ethyl-2-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79390069
1-(N-methyl-2-methylsulfonylanilino)propan-2-ol
CID 62335208
3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid
CID 63064144
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203754
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid (CID 55123154) is 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid?
The InChIKey is ZWNLPQQKUBCLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-14(9-10(2)13(15)16)11-7-5-6-8-12(11)19(3,17)18/h5-8,10H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid?
3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 55123154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).