2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid

C13H17NO5S — CID 82180446

IUPAC2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
SMILESCc1cccc(NC(=O)C(C)S(=O)(=O)CC(=O)O)c1C
InChIInChI=1S/C13H17NO5S/c1-8-5-4-6-11(9(8)2)14-13(17)10(3)20(18,19)7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHBPIFSSHLDXGNF-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.13
Rot. Bonds5

About 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid

2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid (PubChem CID 82180446) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
PubChem CID82180446
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
SMILESCc1cccc(NC(=O)C(C)S(=O)(=O)CC(=O)O)c1C
InChIInChI=1S/C13H17NO5S/c1-8-5-4-6-11(9(8)2)14-13(17)10(3)20(18,19)7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHBPIFSSHLDXGNF-UHFFFAOYSA-N
XLogP1.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 82180417
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(2S,3R)-N-(2,3-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8714216
N-(3-amino-2-methylphenyl)-2-(2-methylbutylsulfonyl)propanamide
CID 107751663
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
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N,N'-bis(2,3-dimethylphenyl)-2-phenylpropanediamide
CID 3393245
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517637
(2R)-N-(2,3-dimethylphenyl)-2-phenoxybutanamide
CID 871108
N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925032
2-(3-aminopropylsulfonyl)-N-(2-methylphenyl)propanamide
CID 82180098

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid?
The IUPAC name of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid (CID 82180446) is 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid?
The canonical SMILES for 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid is Cc1cccc(NC(=O)C(C)S(=O)(=O)CC(=O)O)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid?
The InChIKey is HBPIFSSHLDXGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8-5-4-6-11(9(8)2)14-13(17)10(3)20(18,19)7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid?
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid is sourced from PubChem (CID 82180446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).