2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid

C28H24N4O5S2 — CID 18376163

IUPAC2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C28H24N4O5S2/c33-27(34)20-37-24-6-3-5-22(17-24)19-31(18-21-8-10-23(11-9-21)32-16-4-15-30-32)39(35,36)28-13-12-26(38-28)25-7-1-2-14-29-25/h1-17H,18-20H2,(H,33,34)
InChIKeyKUOJABMBDHHZIF-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.85
Rot. Bonds11

About 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid (PubChem CID 18376163) has the molecular formula C28H24N4O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid
PubChem CID18376163
Molecular FormulaC28H24N4O5S2
Molecular Weight560.66 g/mol
Exact Mass560.12
IUPAC Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C28H24N4O5S2/c33-27(34)20-37-24-6-3-5-22(17-24)19-31(18-21-8-10-23(11-9-21)32-16-4-15-30-32)39(35,36)28-13-12-26(38-28)25-7-1-2-14-29-25/h1-17H,18-20H2,(H,33,34)
InChIKeyKUOJABMBDHHZIF-UHFFFAOYSA-N
XLogP4.85
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid (CID 18376163) is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1.
What is the InChIKey of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid?
The InChIKey is KUOJABMBDHHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S2/c33-27(34)20-37-24-6-3-5-22(17-24)19-31(18-21-8-10-23(11-9-21)32-16-4-15-30-32)39(35,36)28-13-12-26(38-28)25-7-1-2-14-29-25/h1-17H,18-20H2,(H,33,34).
What are the key properties of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid?
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid has a molecular weight of 560.66 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18376163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).