[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate

C20H13F5N2O4S2 — CID 59737873

IUPAC[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate
SMILESO=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(OS(=O)(=O)C(F)(F)F)ccc1CCC2
InChIInChI=1S/C20H13F5N2O4S2/c21-13-4-2-5-14(22)16(13)27-18(28)19-26-15-6-1-3-10-7-8-11(9-12(10)17(15)32-19)31-33(29,30)20(23,24)25/h2,4-5,7-9H,1,3,6H2,(H,27,28)
InChIKeyGWSSLNNFTOFLAW-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.06
Rot. Bonds4

About [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate

[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate (PubChem CID 59737873) has the molecular formula C20H13F5N2O4S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate
PubChem CID59737873
Molecular FormulaC20H13F5N2O4S2
Molecular Weight504.46 g/mol
Exact Mass504.02
IUPAC Name[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate
SMILESO=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(OS(=O)(=O)C(F)(F)F)ccc1CCC2
InChIInChI=1S/C20H13F5N2O4S2/c21-13-4-2-5-14(22)16(13)27-18(28)19-26-15-6-1-3-10-7-8-11(9-12(10)17(15)32-19)31-33(29,30)20(23,24)25/h2,4-5,7-9H,1,3,6H2,(H,27,28)
InChIKeyGWSSLNNFTOFLAW-UHFFFAOYSA-N
XLogP5.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate (CID 59737873) is [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate is O=C(Nc1c(F)cccc1F)c1nc2c(s1)-c1cc(OS(=O)(=O)C(F)(F)F)ccc1CCC2.
What is the InChIKey of [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate?
The InChIKey is GWSSLNNFTOFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O4S2/c21-13-4-2-5-14(22)16(13)27-18(28)19-26-15-6-1-3-10-7-8-11(9-12(10)17(15)32-19)31-33(29,30)20(23,24)25/h2,4-5,7-9H,1,3,6H2,(H,27,28).
What are the key properties of [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate?
[4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate has a molecular weight of 504.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-difluorophenyl)carbamoyl]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59737873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).