2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid

C12H15NO5S — CID 43117074

IUPAC2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C(C)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO5S/c1-8(19(17,18)9(2)12(15)16)11(14)13-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)(H,15,16)
InChIKeyZGEPPRALYFHOFH-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.90
Rot. Bonds5

About 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid

2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid (PubChem CID 43117074) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid
PubChem CID43117074
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C(C)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO5S/c1-8(19(17,18)9(2)12(15)16)11(14)13-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)(H,15,16)
InChIKeyZGEPPRALYFHOFH-UHFFFAOYSA-N
XLogP0.90
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2,2-bis(benzenesulfonyl)-N-phenylacetamide
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(2S)-2-(benzenesulfonamido)-N-phenylpropanamide
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2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2R)-2-methoxy-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid (CID 43117074) is 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)C(C)C(=O)Nc1ccccc1.
What is the InChIKey of 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid?
The InChIKey is ZGEPPRALYFHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(19(17,18)9(2)12(15)16)11(14)13-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid?
2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anilino-1-oxopropan-2-yl)sulfonylpropanoic acid is sourced from PubChem (CID 43117074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).