2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid

C21H21NO6S — CID 91419106

IUPAC2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid
SMILESC/N=C/c1ccc(OCC(=O)O)c(C#Cc2cc(S(=O)(=O)CCO)ccc2C)c1
InChIInChI=1S/C21H21NO6S/c1-15-3-7-19(29(26,27)10-9-23)12-17(15)5-6-18-11-16(13-22-2)4-8-20(18)28-14-21(24)25/h3-4,7-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25)/b22-13+
InChIKeyUXPQXUBFKZIRHO-LPYMAVHISA-N
MW415.47 g/mol
LogP1.67
Rot. Bonds7

About 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid

2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid (PubChem CID 91419106) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid
PubChem CID91419106
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid
SMILESC/N=C/c1ccc(OCC(=O)O)c(C#Cc2cc(S(=O)(=O)CCO)ccc2C)c1
InChIInChI=1S/C21H21NO6S/c1-15-3-7-19(29(26,27)10-9-23)12-17(15)5-6-18-11-16(13-22-2)4-8-20(18)28-14-21(24)25/h3-4,7-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25)/b22-13+
InChIKeyUXPQXUBFKZIRHO-LPYMAVHISA-N
XLogP1.67
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
CID 46866075
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid
CID 70673117
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate
CID 58522053
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[5-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]acetic acid
CID 87800721
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
CID 126206778
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid
CID 46866077
3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
CID 116853206
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid (CID 91419106) is 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid is C/N=C/c1ccc(OCC(=O)O)c(C#Cc2cc(S(=O)(=O)CCO)ccc2C)c1.
What is the InChIKey of 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid?
The InChIKey is UXPQXUBFKZIRHO-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21NO6S/c1-15-3-7-19(29(26,27)10-9-23)12-17(15)5-6-18-11-16(13-22-2)4-8-20(18)28-14-21(24)25/h3-4,7-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25)/b22-13+.
What are the key properties of 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid?
2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid has a molecular weight of 415.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid is sourced from PubChem (CID 91419106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).