3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid

C12H16N2O5S — CID 43374042

IUPAC3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CC(N)=O
InChIInChI=1S/C12H16N2O5S/c1-3-8-4-5-9(12(16)17)6-10(8)20(18,19)14(2)7-11(13)15/h4-6H,3,7H2,1-2H3,(H2,13,15)(H,16,17)
InChIKeyGIAHHZUAQTXPDB-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.05
Rot. Bonds6

About 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid

3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid (PubChem CID 43374042) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
PubChem CID43374042
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CC(N)=O
InChIInChI=1S/C12H16N2O5S/c1-3-8-4-5-9(12(16)17)6-10(8)20(18,19)14(2)7-11(13)15/h4-6H,3,7H2,1-2H3,(H2,13,15)(H,16,17)
InChIKeyGIAHHZUAQTXPDB-UHFFFAOYSA-N
XLogP0.05
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969934
5-amino-2-ethyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113498553

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid (CID 43374042) is 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)CC(N)=O.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid?
The InChIKey is GIAHHZUAQTXPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-8-4-5-9(12(16)17)6-10(8)20(18,19)14(2)7-11(13)15/h4-6H,3,7H2,1-2H3,(H2,13,15)(H,16,17).
What are the key properties of 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid?
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 43374042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).