2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid

C21H27NO5S — CID 45271234

IUPAC2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid
SMILESCCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO5S/c1-3-4-7-17-10-12-18(13-11-17)14-22(28(2,25)26)15-19-8-5-6-9-20(19)27-16-21(23)24/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,23,24)
InChIKeyVBBRFPKXFMMYOB-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.45
Rot. Bonds11

About 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid

2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 45271234) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid
PubChem CID45271234
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid
SMILESCCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO5S/c1-3-4-7-17-10-12-18(13-11-17)14-22(28(2,25)26)15-19-8-5-6-9-20(19)27-16-21(23)24/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,23,24)
InChIKeyVBBRFPKXFMMYOB-UHFFFAOYSA-N
XLogP3.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid (CID 45271234) is 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid is CCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is VBBRFPKXFMMYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-3-4-7-17-10-12-18(13-11-17)14-22(28(2,25)26)15-19-8-5-6-9-20(19)27-16-21(23)24/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid?
2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 405.52 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 45271234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).