2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid

C21H27NO5S2 — CID 68741970

IUPAC2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCCN(CCCS(C)(=O)=O)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C21H27NO5S2/c1-17-15-19(9-10-20(17)27-16-21(23)24)28-13-12-22(11-6-14-29(2,25)26)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,23,24)
InChIKeyHAJPYLLYYUTGLN-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.49
Rot. Bonds12

About 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 68741970) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID68741970
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCCN(CCCS(C)(=O)=O)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C21H27NO5S2/c1-17-15-19(9-10-20(17)27-16-21(23)24)28-13-12-22(11-6-14-29(2,25)26)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,23,24)
InChIKeyHAJPYLLYYUTGLN-UHFFFAOYSA-N
XLogP3.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid (CID 68741970) is 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid is Cc1cc(SCCN(CCCS(C)(=O)=O)c2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is HAJPYLLYYUTGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-17-15-19(9-10-20(17)27-16-21(23)24)28-13-12-22(11-6-14-29(2,25)26)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 3.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[N-(3-methylsulfonylpropyl)anilino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 68741970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).