3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid

C12H16N2O5S — CID 60950687

IUPAC3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid
SMILESCN(CC(=O)Nc1ccccc1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16N2O5S/c1-14(20(18,19)8-7-12(16)17)9-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyDLNAWTDQQJCWAX-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.36
Rot. Bonds7

About 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid

3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid (PubChem CID 60950687) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid
PubChem CID60950687
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid
SMILESCN(CC(=O)Nc1ccccc1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16N2O5S/c1-14(20(18,19)8-7-12(16)17)9-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyDLNAWTDQQJCWAX-UHFFFAOYSA-N
XLogP0.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-anilino-2-oxoethyl)sulfonylpropanoic acid
CID 24705214
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2709729
3-[methyl-[2-oxo-2-(propylamino)ethyl]sulfamoyl]propanoic acid
CID 60952620
N-(4-chlorophenyl)-2-[3-chloropropylsulfonyl(methyl)amino]acetamide
CID 43654101
2-[ethylsulfonyl(methyl)amino]-N-(3-methylphenyl)acetamide
CID 99818114
2-[2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]phenyl]acetic acid
CID 119353088
2-[[2-cyanoethyl(methyl)sulfamoyl]-methylamino]-N-phenylacetamide
CID 86979758
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 24653479
2-[(5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 46418498
2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 2608827

Frequently Asked Questions

What is the IUPAC name of 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid (CID 60950687) is 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid is CN(CC(=O)Nc1ccccc1)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid?
The InChIKey is DLNAWTDQQJCWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-14(20(18,19)8-7-12(16)17)9-11(15)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid?
3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-anilino-2-oxoethyl)-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60950687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).