methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate

C40H36F2N6O10S2 — CID 170354311

IUPACmethyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cc(COC2CC(OCc3cccc(C(=O)ONS(=O)(=O)c4cn(-c5ccc(F)cc5)nc4C)c3)C2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C40H36F2N6O10S2/c1-25-38(22-48(44-25)32-13-9-30(42)10-14-32)60(53,54)46-58-39(49)28-5-3-4-26(16-28)23-56-33-18-34(19-33)57-24-27-6-15-37(36(17-27)40(50)55-2)45-59(51,52)35-20-43-47(21-35)31-11-7-29(41)8-12-31/h3-17,20-22,33-34,45-46H,18-19,23-24H2,1-2H3
InChIKeySJHTYAYAFLZYEN-UHFFFAOYSA-N
MW862.89 g/mol
LogP5.55
Rot. Bonds16

About methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate

methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate (PubChem CID 170354311) has the molecular formula C40H36F2N6O10S2 and a molecular weight of 862.89 g/mol. Its IUPAC name is methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
PubChem CID170354311
Molecular FormulaC40H36F2N6O10S2
Molecular Weight862.89 g/mol
Exact Mass862.19
IUPAC Namemethyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cc(COC2CC(OCc3cccc(C(=O)ONS(=O)(=O)c4cn(-c5ccc(F)cc5)nc4C)c3)C2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C40H36F2N6O10S2/c1-25-38(22-48(44-25)32-13-9-30(42)10-14-32)60(53,54)46-58-39(49)28-5-3-4-26(16-28)23-56-33-18-34(19-33)57-24-27-6-15-37(36(17-27)40(50)55-2)45-59(51,52)35-20-43-47(21-35)31-11-7-29(41)8-12-31/h3-17,20-22,33-34,45-46H,18-19,23-24H2,1-2H3
InChIKeySJHTYAYAFLZYEN-UHFFFAOYSA-N
XLogP5.55
TPSA199.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.89
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate (CID 170354311) is methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate is COC(=O)c1cc(COC2CC(OCc3cccc(C(=O)ONS(=O)(=O)c4cn(-c5ccc(F)cc5)nc4C)c3)C2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
The InChIKey is SJHTYAYAFLZYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N6O10S2/c1-25-38(22-48(44-25)32-13-9-30(42)10-14-32)60(53,54)46-58-39(49)28-5-3-4-26(16-28)23-56-33-18-34(19-33)57-24-27-6-15-37(36(17-27)40(50)55-2)45-59(51,52)35-20-43-47(21-35)31-11-7-29(41)8-12-31/h3-17,20-22,33-34,45-46H,18-19,23-24H2,1-2H3.
What are the key properties of methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate?
methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate has a molecular weight of 862.89 g/mol, XLogP of 5.55, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[[3-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]sulfonylamino]oxycarbonylphenyl]methoxy]cyclobutyl]oxymethyl]-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]benzoate is sourced from PubChem (CID 170354311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).