tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate

C28H30N4O5S — CID 25017235

IUPACtert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C28H30N4O5S/c1-28(2,3)37-27(33)21-36-25-8-4-7-23(17-25)20-31(38(34,35)26-9-5-14-29-18-26)19-22-10-12-24(13-11-22)32-16-6-15-30-32/h4-18H,19-21H2,1-3H3
InChIKeyQTXMKFRWQPTGRB-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.38
Rot. Bonds10

About tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate

tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate (PubChem CID 25017235) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate
PubChem CID25017235
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Nametert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C28H30N4O5S/c1-28(2,3)37-27(33)21-36-25-8-4-7-23(17-25)20-31(38(34,35)26-9-5-14-29-18-26)19-22-10-12-24(13-11-22)32-16-6-15-30-32/h4-18H,19-21H2,1-3H3
InChIKeyQTXMKFRWQPTGRB-UHFFFAOYSA-N
XLogP4.38
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate (CID 25017235) is tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
The InChIKey is QTXMKFRWQPTGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-28(2,3)37-27(33)21-36-25-8-4-7-23(17-25)20-31(38(34,35)26-9-5-14-29-18-26)19-22-10-12-24(13-11-22)32-16-6-15-30-32/h4-18H,19-21H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate?
tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate has a molecular weight of 534.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 25017235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).