2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid

C12H17NO5S — CID 6462452

IUPAC2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1C
InChIInChI=1S/C12H17NO5S/c1-4-18-11-6-5-10(7-8(11)2)19(16,17)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)
InChIKeyPIISVSZWWHFOKV-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.15
Rot. Bonds6

About 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid

2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 6462452) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
PubChem CID6462452
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1C
InChIInChI=1S/C12H17NO5S/c1-4-18-11-6-5-10(7-8(11)2)19(16,17)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)
InChIKeyPIISVSZWWHFOKV-UHFFFAOYSA-N
XLogP1.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 43362323
4-ethoxy-3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7377815
4-ethoxy-N-[(2S)-1-methoxypropan-2-yl]-3-methylbenzenesulfonamide
CID 37478664
(2R)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968800
(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968715
(2R)-N-(2,5-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanamide
CID 28549474
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)propanamide
CID 6493568
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]butanoic acid
CID 43470047
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 30143939
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30144142
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 30165111
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid (CID 6462452) is 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid is CCOc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1C.
What is the InChIKey of 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is PIISVSZWWHFOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-18-11-6-5-10(7-8(11)2)19(16,17)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid?
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 6462452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).