methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate

C21H15F2N3O5S — CID 163926327

IUPACmethyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate
SMILESC=CC(F)(F)S(=O)(=O)Oc1cc2c(cn1)[nH]c1nccc(-c3ccc(C(=O)OC)cc3)c12
InChIInChI=1S/C21H15F2N3O5S/c1-3-21(22,23)32(28,29)31-17-10-15-16(11-25-17)26-19-18(15)14(8-9-24-19)12-4-6-13(7-5-12)20(27)30-2/h3-11H,1H2,2H3,(H,24,26)
InChIKeyREUDRQDFMYRAPM-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.05
Rot. Bonds6

About methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate

methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate (PubChem CID 163926327) has the molecular formula C21H15F2N3O5S and a molecular weight of 459.43 g/mol. Its IUPAC name is methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate
PubChem CID163926327
Molecular FormulaC21H15F2N3O5S
Molecular Weight459.43 g/mol
Exact Mass459.07
IUPAC Namemethyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate
SMILESC=CC(F)(F)S(=O)(=O)Oc1cc2c(cn1)[nH]c1nccc(-c3ccc(C(=O)OC)cc3)c12
InChIInChI=1S/C21H15F2N3O5S/c1-3-21(22,23)32(28,29)31-17-10-15-16(11-25-17)26-19-18(15)14(8-9-24-19)12-4-6-13(7-5-12)20(27)30-2/h3-11H,1H2,2H3,(H,24,26)
InChIKeyREUDRQDFMYRAPM-UHFFFAOYSA-N
XLogP4.05
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
The IUPAC name of methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate (CID 163926327) is methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
The canonical SMILES for methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate is C=CC(F)(F)S(=O)(=O)Oc1cc2c(cn1)[nH]c1nccc(-c3ccc(C(=O)OC)cc3)c12.
What is the InChIKey of methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
The InChIKey is REUDRQDFMYRAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O5S/c1-3-21(22,23)32(28,29)31-17-10-15-16(11-25-17)26-19-18(15)14(8-9-24-19)12-4-6-13(7-5-12)20(27)30-2/h3-11H,1H2,2H3,(H,24,26).
What are the key properties of methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate has a molecular weight of 459.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,1-difluoroprop-2-enylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate is sourced from PubChem (CID 163926327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).