2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid

C23H21N3O5S2 — CID 18376181

IUPAC2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C23H21N3O5S2/c27-22(28)17-31-21-5-1-4-19(14-21)16-25(33(29,30)23-6-2-13-32-23)15-18-7-9-20(10-8-18)26-12-3-11-24-26/h1-14H,15-17H2,(H,27,28)
InChIKeyHKTKAPRKRIIDHU-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.79
Rot. Bonds10

About 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 18376181) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid
PubChem CID18376181
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C23H21N3O5S2/c27-22(28)17-31-21-5-1-4-19(14-21)16-25(33(29,30)23-6-2-13-32-23)15-18-7-9-20(10-8-18)26-12-3-11-24-26/h1-14H,15-17H2,(H,27,28)
InChIKeyHKTKAPRKRIIDHU-UHFFFAOYSA-N
XLogP3.79
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid (CID 18376181) is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccs2)c1.
What is the InChIKey of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is HKTKAPRKRIIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c27-22(28)17-31-21-5-1-4-19(14-21)16-25(33(29,30)23-6-2-13-32-23)15-18-7-9-20(10-8-18)26-12-3-11-24-26/h1-14H,15-17H2,(H,27,28).
What are the key properties of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid?
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-thiophen-2-ylsulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18376181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).