2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid

C17H25NO5S — CID 143657937

IUPAC2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)O)cc1C
InChIInChI=1S/C17H25NO5S/c1-12-8-14(3)16(9-13(12)2)24(21,22)18-7-5-4-6-15(18)10-23-11-17(19)20/h8-9,15H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyMYNSIACXOZQLEP-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.26
Rot. Bonds6

About 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid

2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid (PubChem CID 143657937) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
PubChem CID143657937
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)O)cc1C
InChIInChI=1S/C17H25NO5S/c1-12-8-14(3)16(9-13(12)2)24(21,22)18-7-5-4-6-15(18)10-23-11-17(19)20/h8-9,15H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyMYNSIACXOZQLEP-UHFFFAOYSA-N
XLogP2.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid (CID 143657937) is 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid is Cc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)O)cc1C.
What is the InChIKey of 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
The InChIKey is MYNSIACXOZQLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12-8-14(3)16(9-13(12)2)24(21,22)18-7-5-4-6-15(18)10-23-11-17(19)20/h8-9,15H,4-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid?
2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid has a molecular weight of 355.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 143657937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).