2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid

C17H19NO5S — CID 709831

IUPAC2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c(C)c1
InChIInChI=1S/C17H19NO5S/c1-11-8-12(2)17(13(3)9-11)24(21,22)18-14-4-6-15(7-5-14)23-10-16(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)
InChIKeyLBGBGSUDHPMNAM-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid

2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid (PubChem CID 709831) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid
PubChem CID709831
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c(C)c1
InChIInChI=1S/C17H19NO5S/c1-11-8-12(2)17(13(3)9-11)24(21,22)18-14-4-6-15(7-5-14)23-10-16(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)
InChIKeyLBGBGSUDHPMNAM-UHFFFAOYSA-N
XLogP2.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid (CID 709831) is 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid?
The InChIKey is LBGBGSUDHPMNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-8-12(2)17(13(3)9-11)24(21,22)18-14-4-6-15(7-5-14)23-10-16(19)20/h4-9,18H,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid?
2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenoxy]acetic acid is sourced from PubChem (CID 709831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).