2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid

C19H21NO6S — CID 119231412

IUPAC2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1
InChIInChI=1S/C19H21NO6S/c1-3-27(24,25)16-7-4-14(5-8-16)11-18(21)20-17-9-6-15(10-13(17)2)26-12-19(22)23/h4-10H,3,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLVUWGCUZDAMHDT-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.43
Rot. Bonds8

About 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid

2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid (PubChem CID 119231412) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
PubChem CID119231412
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1
InChIInChI=1S/C19H21NO6S/c1-3-27(24,25)16-7-4-14(5-8-16)11-18(21)20-17-9-6-15(10-13(17)2)26-12-19(22)23/h4-10H,3,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLVUWGCUZDAMHDT-UHFFFAOYSA-N
XLogP2.43
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231676
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-3-methylphenoxy]acetic acid
CID 120524790
2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid
CID 119231451
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
N-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)acetamide
CID 17087411
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
CID 119231879
N-(2,4-difluorophenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid (CID 119231412) is 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OCC(=O)O)cc2C)cc1.
What is the InChIKey of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid?
The InChIKey is LVUWGCUZDAMHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-3-27(24,25)16-7-4-14(5-8-16)11-18(21)20-17-9-6-15(10-13(17)2)26-12-19(22)23/h4-10H,3,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid?
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).