(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate

C25H19F6NO5S — CID 162606041

IUPAC(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1OC21
InChIInChI=1S/C25H19F6NO5S/c1-2-3-5-13-8-9-18-20-17(13)6-4-7-19(20)22(33)32(23-21(18)36-23)37-38(34,35)16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h4,6-12,21,23H,2-3,5H2,1H3
InChIKeyZQAGELUUJFQFAG-UHFFFAOYSA-N
MW559.48 g/mol
LogP6.39
Rot. Bonds6

About (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate

(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 162606041) has the molecular formula C25H19F6NO5S and a molecular weight of 559.48 g/mol. Its IUPAC name is (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID162606041
Molecular FormulaC25H19F6NO5S
Molecular Weight559.48 g/mol
Exact Mass559.09
IUPAC Name(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1OC21
InChIInChI=1S/C25H19F6NO5S/c1-2-3-5-13-8-9-18-20-17(13)6-4-7-19(20)22(33)32(23-21(18)36-23)37-38(34,35)16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h4,6-12,21,23H,2-3,5H2,1H3
InChIKeyZQAGELUUJFQFAG-UHFFFAOYSA-N
XLogP6.39
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate (CID 162606041) is (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate is CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1OC21.
What is the InChIKey of (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is ZQAGELUUJFQFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6NO5S/c1-2-3-5-13-8-9-18-20-17(13)6-4-7-19(20)22(33)32(23-21(18)36-23)37-38(34,35)16-11-14(24(26,27)28)10-15(12-16)25(29,30)31/h4,6-12,21,23H,2-3,5H2,1H3.
What are the key properties of (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate?
(6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 559.48 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-14-oxo-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5,7,9(15)-pentaen-13-yl) 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 162606041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).