ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate

C29H27FN4O6S — CID 66818768

IUPACethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(/C(=N/[H])OCC)cc3)n2)cc1
InChIInChI=1S/C29H27FN4O6S/c1-3-37-27(31)19-5-11-22(12-6-19)39-26-18-17-25(34-41(35,36)24-15-9-21(30)10-16-24)29(33-26)40-23-13-7-20(8-14-23)28(32)38-4-2/h5-18,31-32,34H,3-4H2,1-2H3/b31-27-,32-28-
InChIKeySUECVYRKSKCUTA-YDWWYXFJSA-N
MW578.62 g/mol
LogP6.33
Rot. Bonds11

About ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate

ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate (PubChem CID 66818768) has the molecular formula C29H27FN4O6S and a molecular weight of 578.62 g/mol. Its IUPAC name is ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate
PubChem CID66818768
Molecular FormulaC29H27FN4O6S
Molecular Weight578.62 g/mol
Exact Mass578.16
IUPAC Nameethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(/C(=N/[H])OCC)cc3)n2)cc1
InChIInChI=1S/C29H27FN4O6S/c1-3-37-27(31)19-5-11-22(12-6-19)39-26-18-17-25(34-41(35,36)24-15-9-21(30)10-16-24)29(33-26)40-23-13-7-20(8-14-23)28(32)38-4-2/h5-18,31-32,34H,3-4H2,1-2H3/b31-27-,32-28-
InChIKeySUECVYRKSKCUTA-YDWWYXFJSA-N
XLogP6.33
TPSA143.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate?
The IUPAC name of ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate (CID 66818768) is ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate?
The canonical SMILES for ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(/C(=N/[H])OCC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate?
The InChIKey is SUECVYRKSKCUTA-YDWWYXFJSA-N. The full InChI is InChI=1S/C29H27FN4O6S/c1-3-37-27(31)19-5-11-22(12-6-19)39-26-18-17-25(34-41(35,36)24-15-9-21(30)10-16-24)29(33-26)40-23-13-7-20(8-14-23)28(32)38-4-2/h5-18,31-32,34H,3-4H2,1-2H3/b31-27-,32-28-.
What are the key properties of ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate?
ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate has a molecular weight of 578.62 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[4-(C-ethoxycarbonimidoyl)phenoxy]-5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzenecarboximidate is sourced from PubChem (CID 66818768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).