2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid

C26H26N2O6S — CID 57138856

IUPAC2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(C(CC2=CC=CCC2)C2=COC=CO2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H26N2O6S/c29-26(30)16-21-8-4-9-22(14-21)18-28(35(31,32)23-10-5-11-27-17-23)24(25-19-33-12-13-34-25)15-20-6-2-1-3-7-20/h1-2,4-6,8-14,17,19,24H,3,7,15-16,18H2,(H,29,30)
InChIKeyLTYBZNGTNZJLJV-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.29
Rot. Bonds10

About 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid

2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid (PubChem CID 57138856) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
PubChem CID57138856
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(C(CC2=CC=CCC2)C2=COC=CO2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C26H26N2O6S/c29-26(30)16-21-8-4-9-22(14-21)18-28(35(31,32)23-10-5-11-27-17-23)24(25-19-33-12-13-34-25)15-20-6-2-1-3-7-20/h1-2,4-6,8-14,17,19,24H,3,7,15-16,18H2,(H,29,30)
InChIKeyLTYBZNGTNZJLJV-UHFFFAOYSA-N
XLogP4.29
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid (CID 57138856) is 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid is O=C(O)Cc1cccc(CN(C(CC2=CC=CCC2)C2=COC=CO2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is LTYBZNGTNZJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c29-26(30)16-21-8-4-9-22(14-21)18-28(35(31,32)23-10-5-11-27-17-23)24(25-19-33-12-13-34-25)15-20-6-2-1-3-7-20/h1-2,4-6,8-14,17,19,24H,3,7,15-16,18H2,(H,29,30).
What are the key properties of 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid?
2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 57138856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).