3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid

C14H17NO5S — CID 60718163

IUPAC3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C14H17NO5S/c1-10(16)11-3-2-4-13(9-11)21(19,20)15(12-5-6-12)8-7-14(17)18/h2-4,9,12H,5-8H2,1H3,(H,17,18)
InChIKeyBIXSXSHOAKGPJT-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.52
Rot. Bonds7

About 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid

3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid (PubChem CID 60718163) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid
PubChem CID60718163
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C14H17NO5S/c1-10(16)11-3-2-4-13(9-11)21(19,20)15(12-5-6-12)8-7-14(17)18/h2-4,9,12H,5-8H2,1H3,(H,17,18)
InChIKeyBIXSXSHOAKGPJT-UHFFFAOYSA-N
XLogP1.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61384835
3-acetyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994136
3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide
CID 90607213
3-acetyl-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110715950
N-cyclopropyl-N-(2-methoxyethyl)-3-propanoylbenzenesulfonamide
CID 61251839
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
2-[cyclopropyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 60827715
2-[cyclopropyl-(3-fluorophenyl)sulfonylamino]acetic acid
CID 54946257
3-[cyclopropyl-(4-ethoxyphenyl)sulfonylamino]propanoic acid
CID 60718266
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid
CID 120685984
3-acetyl-N-benzyl-N-(1-cyclopropylethyl)benzenesulfonamide
CID 51169070
methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid (CID 60718163) is 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid is CC(=O)c1cccc(S(=O)(=O)N(CCC(=O)O)C2CC2)c1.
What is the InChIKey of 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid?
The InChIKey is BIXSXSHOAKGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(16)11-3-2-4-13(9-11)21(19,20)15(12-5-6-12)8-7-14(17)18/h2-4,9,12H,5-8H2,1H3,(H,17,18).
What are the key properties of 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid?
3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60718163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).