4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid

C13H15NO5S2 — CID 78979824

IUPAC4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H15NO5S2/c1-9(15)10-3-2-4-11(7-10)21(18,19)14-5-6-20-8-12(14)13(16)17/h2-4,7,12H,5-6,8H2,1H3,(H,16,17)
InChIKeyYEZOSMFNRQSHNR-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.08
Rot. Bonds4

About 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid

4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 78979824) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID78979824
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C13H15NO5S2/c1-9(15)10-3-2-4-11(7-10)21(18,19)14-5-6-20-8-12(14)13(16)17/h2-4,7,12H,5-6,8H2,1H3,(H,16,17)
InChIKeyYEZOSMFNRQSHNR-UHFFFAOYSA-N
XLogP1.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979783
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979746
4-(2,3-dichlorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980477
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
CID 61116708
3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43113873
4-(2-fluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 56999526
4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980391
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 71419679

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 78979824) is 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid is CC(=O)c1cccc(S(=O)(=O)N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is YEZOSMFNRQSHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-9(15)10-3-2-4-11(7-10)21(18,19)14-5-6-20-8-12(14)13(16)17/h2-4,7,12H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).