2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid

C13H18N2O4S — CID 58754954

IUPAC2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid
SMILESCCN1CCN(S(=O)(=O)c2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C13H18N2O4S/c1-2-14-7-8-15(10-14)20(18,19)12-5-3-11(4-6-12)9-13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyVGDIVVBCUNLFIZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.60
Rot. Bonds5

About 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid

2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid (PubChem CID 58754954) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid
PubChem CID58754954
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid
SMILESCCN1CCN(S(=O)(=O)c2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C13H18N2O4S/c1-2-14-7-8-15(10-14)20(18,19)12-5-3-11(4-6-12)9-13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyVGDIVVBCUNLFIZ-UHFFFAOYSA-N
XLogP0.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
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2-(4-sulfophenyl)acetic acid
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CID 43612964
N-ethyl-4-(4-ethylpiperazin-1-yl)sulfonylaniline
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1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
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1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
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2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid (CID 58754954) is 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid is CCN1CCN(S(=O)(=O)c2ccc(CC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid?
The InChIKey is VGDIVVBCUNLFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-14-7-8-15(10-14)20(18,19)12-5-3-11(4-6-12)9-13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid?
2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid is sourced from PubChem (CID 58754954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).