3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid

C13H17NO5S — CID 43140834

IUPAC3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
SMILESCCNC(=O)CS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-2-14-12(15)9-20(18,19)11-6-3-10(4-7-11)5-8-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyIFPNVPSZZMTDGD-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.61
Rot. Bonds7

About 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid

3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid (PubChem CID 43140834) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
PubChem CID43140834
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
SMILESCCNC(=O)CS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-2-14-12(15)9-20(18,19)11-6-3-10(4-7-11)5-8-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyIFPNVPSZZMTDGD-UHFFFAOYSA-N
XLogP0.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43140837
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CID 43140844
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CID 43140723
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3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
2-(4-methylphenyl)sulfonyl-N-propylacetamide
CID 3481576
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CID 103460294
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid (CID 43140834) is 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid is CCNC(=O)CS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid?
The InChIKey is IFPNVPSZZMTDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-14-12(15)9-20(18,19)11-6-3-10(4-7-11)5-8-13(16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid?
3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid is sourced from PubChem (CID 43140834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).